N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline

C132H179N14O18S7-5 — CID 161477270

IUPACN-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1cc(-c2ncco2)ccc1NCc1ccc(N)cc1.Cc1cc(C(=O)NC(C)C)ccc1NCc1ccc(NS(=O)(=O)C(C)(C)C)cc1.Cc1csc(-c2ccc(NCc3ccc(N)cc3)cc2)c1.Nc1ccc(CNc2ccc(C3CCCCC3)cc2)cc1.Nc1ccc(CNc2ccc(OC3CCOC3)cc2)cc1.Nc1ccc(CNc2ccc(OCC3CCCCO3)cc2)cc1
InChIInChI=1S/C22H31N3O3S.C19H24N2O2.C19H24N2.C18H18N2S.C17H17N3O.C17H20N2O2.5C4H10O2S/c1-15(2)24-21(26)18-9-12-20(16(3)13-18)23-14-17-7-10-19(11-8-17)25-29(27,28)22(4,5)6;20-16-6-4-15(5-7-16)13-21-17-8-10-18(11-9-17)23-14-19-3-1-2-12-22-19;20-18-10-6-15(7-11-18)14-21-19-12-8-17(9-13-19)16-4-2-1-3-5-16;1-13-10-18(21-12-13)15-4-8-17(9-5-15)20-11-14-2-6-16(19)7-3-14;1-12-10-14(17-19-8-9-21-17)4-7-16(12)20-11-13-2-5-15(18)6-3-13;18-14-3-1-13(2-4-14)11-19-15-5-7-16(8-6-15)21-17-9-10-20-12-17;5*1-4(2,3)7(5)6/h7-13,15,23,25H,14H2,1-6H3,(H,24,26);4-11,19,21H,1-3,12-14,20H2;6-13,16,21H,1-5,14,20H2;2-10,12,20H,11,19H2,1H3;2-10,20H,11,18H2,1H3;1-8,17,19H,9-12,18H2;5*1-3H3,(H,5,6)/p-5
InChIKeyDMPAFIKUWFYBBZ-UHFFFAOYSA-I
MW2474.43 g/mol
LogP28.17
Rot. Bonds30

About N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline

N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline (PubChem CID 161477270) has the molecular formula C132H179N14O18S7-5 and a molecular weight of 2474.43 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline
PubChem CID161477270
Molecular FormulaC132H179N14O18S7-5
Molecular Weight2474.43 g/mol
Exact Mass2472.16
IUPAC NameN-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1cc(-c2ncco2)ccc1NCc1ccc(N)cc1.Cc1cc(C(=O)NC(C)C)ccc1NCc1ccc(NS(=O)(=O)C(C)(C)C)cc1.Cc1csc(-c2ccc(NCc3ccc(N)cc3)cc2)c1.Nc1ccc(CNc2ccc(C3CCCCC3)cc2)cc1.Nc1ccc(CNc2ccc(OC3CCOC3)cc2)cc1.Nc1ccc(CNc2ccc(OCC3CCCCO3)cc2)cc1
InChIInChI=1S/C22H31N3O3S.C19H24N2O2.C19H24N2.C18H18N2S.C17H17N3O.C17H20N2O2.5C4H10O2S/c1-15(2)24-21(26)18-9-12-20(16(3)13-18)23-14-17-7-10-19(11-8-17)25-29(27,28)22(4,5)6;20-16-6-4-15(5-7-16)13-21-17-8-10-18(11-9-17)23-14-19-3-1-2-12-22-19;20-18-10-6-15(7-11-18)14-21-19-12-8-17(9-13-19)16-4-2-1-3-5-16;1-13-10-18(21-12-13)15-4-8-17(9-5-15)20-11-14-2-6-16(19)7-3-14;1-12-10-14(17-19-8-9-21-17)4-7-16(12)20-11-13-2-5-15(18)6-3-13;18-14-3-1-13(2-4-14)11-19-15-5-7-16(8-6-15)21-17-9-10-20-12-17;5*1-4(2,3)7(5)6/h7-13,15,23,25H,14H2,1-6H3,(H,24,26);4-11,19,21H,1-3,12-14,20H2;6-13,16,21H,1-5,14,20H2;2-10,12,20H,11,19H2,1H3;2-10,20H,11,18H2,1H3;1-8,17,19H,9-12,18H2;5*1-3H3,(H,5,6)/p-5
InChIKeyDMPAFIKUWFYBBZ-UHFFFAOYSA-I
XLogP28.17
TPSA541.15 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002474.43
LogP ≤ 528.17
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline with MolForge

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Related Compounds

3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate
CID 159418276
4-(tert-butylsulfonylamino)-N-[4-(oxan-2-ylmethoxy)phenyl]benzamide
CID 20629092
1-cyclohexyl-4-[2-(4-methylphenyl)ethyl]benzene;1-cyclopentyloxy-3-[2-(4-methylphenyl)ethyl]benzene;1-cyclopentyloxy-4-[2-(4-methylphenyl)ethyl]benzene;2-(cyclopropylmethoxy)-1,3-dimethyl-4-[2-(4-methylphenyl)ethyl]benzene;3-methyl-4-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;hexakis(propane-2-sulfinate);2-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene
CID 159067432
N-[(4-aminocyclohexyl)methyl]-4-cyclopentyloxy-3-ethylaniline;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclopentyl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-3-(furan-2-yl)aniline;N-[(4-aminocyclohexyl)methyl]-2-methyl-4-(4-methylthiophen-2-yl)aniline;N-[[(1R,4R)-4-amino-3-methylcyclohexyl]methyl]-4-(furan-2-yl)-2-methylaniline;N-[[(1R,4R)-4-amino-3-methylcyclohexyl]methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;hexakis(propane-2-sulfinate)
CID 161418358
N-(4-cyclopentyloxy-3-ethylphenyl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(2,3-dimethylcyclopentyl)oxyphenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;2,5-dimethyl-4-(propan-2-ylsulfonylamino)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;N-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[3-ethyl-4-(trifluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(4-fluoro-3-methylphenyl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(furan-2-yl)-2-methylphenyl]-3-methyl-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[3-(furan-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;3-methyl-N-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[2-methyl-4-(4-methylthiophen-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(oxan-2-ylmethoxy)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(oxolan-3-yloxy)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
CID 157241988
4-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline
CID 59230255
(2S)-N-(3-methyl-1,2-oxazol-5-yl)-2-[4-[[(2R)-oxolan-2-yl]methoxy]anilino]propanamide
CID 94642959
4-[[4-(oxan-4-yloxy)anilino]methyl]aniline
CID 59230554
5-methyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 94025887
N-[(4-aminophenyl)methyl]-4-cyclopentyloxy-2-methylaniline
CID 59230571
N-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821256
2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 46736222

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline?
The IUPAC name of N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline (CID 161477270) is N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1cc(-c2ncco2)ccc1NCc1ccc(N)cc1.Cc1cc(C(=O)NC(C)C)ccc1NCc1ccc(NS(=O)(=O)C(C)(C)C)cc1.Cc1csc(-c2ccc(NCc3ccc(N)cc3)cc2)c1.Nc1ccc(CNc2ccc(C3CCCCC3)cc2)cc1.Nc1ccc(CNc2ccc(OC3CCOC3)cc2)cc1.Nc1ccc(CNc2ccc(OCC3CCCCO3)cc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline?
The InChIKey is DMPAFIKUWFYBBZ-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H31N3O3S.C19H24N2O2.C19H24N2.C18H18N2S.C17H17N3O.C17H20N2O2.5C4H10O2S/c1-15(2)24-21(26)18-9-12-20(16(3)13-18)23-14-17-7-10-19(11-8-17)25-29(27,28)22(4,5)6;20-16-6-4-15(5-7-16)13-21-17-8-10-18(11-9-17)23-14-19-3-1-2-12-22-19;20-18-10-6-15(7-11-18)14-21-19-12-8-17(9-13-19)16-4-2-1-3-5-16;1-13-10-18(21-12-13)15-4-8-17(9-5-15)20-11-14-2-6-16(19)7-3-14;1-12-10-14(17-19-8-9-21-17)4-7-16(12)20-11-13-2-5-15(18)6-3-13;18-14-3-1-13(2-4-14)11-19-15-5-7-16(8-6-15)21-17-9-10-20-12-17;5*1-4(2,3)7(5)6/h7-13,15,23,25H,14H2,1-6H3,(H,24,26);4-11,19,21H,1-3,12-14,20H2;6-13,16,21H,1-5,14,20H2;2-10,12,20H,11,19H2,1H3;2-10,20H,11,18H2,1H3;1-8,17,19H,9-12,18H2;5*1-3H3,(H,5,6)/p-5.
What are the key properties of N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline?
N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline has a molecular weight of 2474.43 g/mol, XLogP of 28.17, 30 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-3-methyl-N-propan-2-ylbenzamide;4-[(4-cyclohexylanilino)methyl]aniline;pentakis(2-methylpropane-2-sulfinate);4-[[4-(4-methylthiophen-2-yl)anilino]methyl]aniline;4-[[4-(oxan-2-ylmethoxy)anilino]methyl]aniline;4-[[4-(oxolan-3-yloxy)anilino]methyl]aniline is sourced from PubChem (CID 161477270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).