3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine

C127H158N20O10S2 — CID 160734151

IUPAC3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine
SMILESCCNCCCNCC.NCC1CCCC(CN)C1.NCCCCCCCN.NCc1ccc(CN)cc1.Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1.Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.Nc1cccc(Cc2cccc(N)c2)c1.Nc1cccc(N)c1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C25H20N2.C24H20N2O4S.C17H18N2O4.C13H14N2.C12H12N2O2S.C8H12N2.C8H18N2.2C7H18N2.C6H8N2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22;18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;9-5-7-1-2-8(6-10)4-3-7;9-5-7-2-1-3-8(4-7)6-10;1-3-8-6-5-7-9-4-2;8-6-4-2-1-3-5-7-9;7-5-2-1-3-6(8)4-5/h1-16H,26-27H2;1-16H,25-26H2;2-9H,1,10-11,18-19H2;1-6,8-9H,7,14-15H2;1-8H,13-14H2;1-4H,5-6,9-10H2;7-8H,1-6,9-10H2;8-9H,3-7H2,1-2H3;1-9H2;1-4H,7-8H2
InChIKeyRUSOBGPDYUAMSU-UHFFFAOYSA-N
MW2188.92 g/mol
LogP20.48
Rot. Bonds34

About 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine

3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine (PubChem CID 160734151) has the molecular formula C127H158N20O10S2 and a molecular weight of 2188.92 g/mol. Its IUPAC name is 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine.

Molecular Properties

Compound Name3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine
PubChem CID160734151
Molecular FormulaC127H158N20O10S2
Molecular Weight2188.92 g/mol
Exact Mass2187.19
IUPAC Name3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine
SMILESCCNCCCNCC.NCC1CCCC(CN)C1.NCCCCCCCN.NCc1ccc(CN)cc1.Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1.Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.Nc1cccc(Cc2cccc(N)c2)c1.Nc1cccc(N)c1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C25H20N2.C24H20N2O4S.C17H18N2O4.C13H14N2.C12H12N2O2S.C8H12N2.C8H18N2.2C7H18N2.C6H8N2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22;18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;9-5-7-1-2-8(6-10)4-3-7;9-5-7-2-1-3-8(4-7)6-10;1-3-8-6-5-7-9-4-2;8-6-4-2-1-3-5-7-9;7-5-2-1-3-6(8)4-5/h1-16H,26-27H2;1-16H,25-26H2;2-9H,1,10-11,18-19H2;1-6,8-9H,7,14-15H2;1-8H,13-14H2;1-4H,5-6,9-10H2;7-8H,1-6,9-10H2;8-9H,3-7H2,1-2H3;1-9H2;1-4H,7-8H2
InChIKeyRUSOBGPDYUAMSU-UHFFFAOYSA-N
XLogP20.48
TPSA631.76 Ų
H-Bond Donors20
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002188.92
LogP ≤ 520.48
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine with MolForge

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Related Compounds

3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
CID 162169591
[4-[4-[9-[4-[4-(4-benzylbenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-[4-(4-benzylbenzoyl)phenoxy]-3-phenylphenyl]-2-phenylphenoxy]phenyl]-(4-methylphenyl)methanone;9-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-9-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]fluorene;4-[4-[4-(4-benzylphenyl)sulfonylphenoxy]-3-phenylphenyl]-1-[4-(4-methylphenyl)sulfonylphenoxy]-2-phenylbenzene;ethane;methanesulfonic acid
CID 158257887
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
9,9-bis(4-methylphenyl)fluorene;bis(4-methylphenyl)methanone;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1-(4-methylphenyl)cyclohexyl]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;1,4-xylene
CID 158075946
4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate
CID 159767626
2-(ethylamino)ethyl 4-aminobenzoate
CID 45089797
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049
[3-[4-[9-[4-[3-(aminomethoxy)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenoxy]methanamine
CID 139970952
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 58021566
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid
CID 90840479

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine?
The IUPAC name of 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine (CID 160734151) is 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine.
What is the SMILES notation for 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine?
The canonical SMILES for 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine is CCNCCCNCC.NCC1CCCC(CN)C1.NCCCCCCCN.NCc1ccc(CN)cc1.Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1.Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.Nc1cccc(Cc2cccc(N)c2)c1.Nc1cccc(N)c1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine?
The InChIKey is RUSOBGPDYUAMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2.C24H20N2O4S.C17H18N2O4.C13H14N2.C12H12N2O2S.C8H12N2.C8H18N2.2C7H18N2.C6H8N2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22;18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;9-5-7-1-2-8(6-10)4-3-7;9-5-7-2-1-3-8(4-7)6-10;1-3-8-6-5-7-9-4-2;8-6-4-2-1-3-5-7-9;7-5-2-1-3-6(8)4-5/h1-16H,26-27H2;1-16H,25-26H2;2-9H,1,10-11,18-19H2;1-6,8-9H,7,14-15H2;1-8H,13-14H2;1-4H,5-6,9-10H2;7-8H,1-6,9-10H2;8-9H,3-7H2,1-2H3;1-9H2;1-4H,7-8H2.
What are the key properties of 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine?
3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine has a molecular weight of 2188.92 g/mol, XLogP of 20.48, 34 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine is sourced from PubChem (CID 160734151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).