N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride

C85H131ClN8O16S — CID 157462246

IUPACN-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride
SMILESCOC(=O)c1ccc([C@@H](C)N)cc1.COC(=O)c1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1.C[C@@H](N)c1ccc(CNC(C)(C)C)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(CNC(C)(C)C)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(CO)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(COS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C18H30N2O2.C15H23NO5S.C15H21NO4.C14H21NO3.C13H22N2.C10H13NO2.ClH/c1-13(20-16(21)22-18(5,6)7)15-10-8-14(9-11-15)12-19-17(2,3)4;1-11(16-14(17)21-15(2,3)4)13-8-6-12(7-9-13)10-20-22(5,18)19;1-10(16-14(18)20-15(2,3)4)11-6-8-12(9-7-11)13(17)19-5;1-10(15-13(17)18-14(2,3)4)12-7-5-11(9-16)6-8-12;1-10(14)12-7-5-11(6-8-12)9-15-13(2,3)4;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h8-11,13,19H,12H2,1-7H3,(H,20,21);6-9,11H,10H2,1-5H3,(H,16,17);6-10H,1-5H3,(H,16,18);5-8,10,16H,9H2,1-4H3,(H,15,17);5-8,10,15H,9,14H2,1-4H3;3-7H,11H2,1-2H3;1H/t13-;11-;3*10-;7-;/m111111./s1
InChIKeyYWQFIKWGBBOBRF-NVJSJUPISA-N
MW1588.54 g/mol
LogP17.24
Rot. Bonds20

About N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride

N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride (PubChem CID 157462246) has the molecular formula C85H131ClN8O16S and a molecular weight of 1588.54 g/mol. Its IUPAC name is N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride
PubChem CID157462246
Molecular FormulaC85H131ClN8O16S
Molecular Weight1588.54 g/mol
Exact Mass1586.91
IUPAC NameN-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride
SMILESCOC(=O)c1ccc([C@@H](C)N)cc1.COC(=O)c1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1.C[C@@H](N)c1ccc(CNC(C)(C)C)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(CNC(C)(C)C)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(CO)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(COS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C18H30N2O2.C15H23NO5S.C15H21NO4.C14H21NO3.C13H22N2.C10H13NO2.ClH/c1-13(20-16(21)22-18(5,6)7)15-10-8-14(9-11-15)12-19-17(2,3)4;1-11(16-14(17)21-15(2,3)4)13-8-6-12(7-9-13)10-20-22(5,18)19;1-10(16-14(18)20-15(2,3)4)11-6-8-12(9-7-11)13(17)19-5;1-10(15-13(17)18-14(2,3)4)12-7-5-11(9-16)6-8-12;1-10(14)12-7-5-11(6-8-12)9-15-13(2,3)4;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h8-11,13,19H,12H2,1-7H3,(H,20,21);6-9,11H,10H2,1-5H3,(H,16,17);6-10H,1-5H3,(H,16,18);5-8,10,16H,9H2,1-4H3,(H,15,17);5-8,10,15H,9,14H2,1-4H3;3-7H,11H2,1-2H3;1H/t13-;11-;3*10-;7-;/m111111./s1
InChIKeyYWQFIKWGBBOBRF-NVJSJUPISA-N
XLogP17.24
TPSA345.62 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001588.54
LogP ≤ 517.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 102278469
methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
CID 174186419

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride?
The IUPAC name of N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride (CID 157462246) is N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride.
What is the SMILES notation for N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride?
The canonical SMILES for N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride is COC(=O)c1ccc([C@@H](C)N)cc1.COC(=O)c1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1.C[C@@H](N)c1ccc(CNC(C)(C)C)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(CNC(C)(C)C)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(CO)cc1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(COS(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride?
The InChIKey is YWQFIKWGBBOBRF-NVJSJUPISA-N. The full InChI is InChI=1S/C18H30N2O2.C15H23NO5S.C15H21NO4.C14H21NO3.C13H22N2.C10H13NO2.ClH/c1-13(20-16(21)22-18(5,6)7)15-10-8-14(9-11-15)12-19-17(2,3)4;1-11(16-14(17)21-15(2,3)4)13-8-6-12(7-9-13)10-20-22(5,18)19;1-10(16-14(18)20-15(2,3)4)11-6-8-12(9-7-11)13(17)19-5;1-10(15-13(17)18-14(2,3)4)12-7-5-11(9-16)6-8-12;1-10(14)12-7-5-11(6-8-12)9-15-13(2,3)4;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h8-11,13,19H,12H2,1-7H3,(H,20,21);6-9,11H,10H2,1-5H3,(H,16,17);6-10H,1-5H3,(H,16,18);5-8,10,16H,9H2,1-4H3,(H,15,17);5-8,10,15H,9,14H2,1-4H3;3-7H,11H2,1-2H3;1H/t13-;11-;3*10-;7-;/m111111./s1.
What are the key properties of N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride?
N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride has a molecular weight of 1588.54 g/mol, XLogP of 17.24, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-2-methylpropan-2-amine;tert-butyl N-[(1R)-1-[4-[(tert-butylamino)methyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]carbamate;methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate;[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl methanesulfonate;hydrochloride is sourced from PubChem (CID 157462246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).