[4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone

C114H152Cl2N10O10-4 — CID 157106696

About [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone

[4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone (PubChem CID 157106696) has the molecular formula C114H152Cl2N10O10-4 and a molecular weight of 1893.44 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone.

Molecular Properties

• Compound Name: [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
• PubChem CID: 157106696
• Molecular Formula: C114H152Cl2N10O10-4
• Molecular Weight: 1893.44 g/mol
• Exact Mass: 1891.11
• IUPAC Name: [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
• SMILES: CCCCN(CCCC)c1ccc(C)cc1.CCCCN(CCCC)c1ccc(C2C([O-])C(C)C2[O-])cc1.CCCCN(CCCC)c1ccc(C2C([O-])C(c3ccc(N(CCCC)CCCC)cc3)C2[O-])cc1.NCc1ccc(CN)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1c2
• InChI: InChI=1S/C32H34N4O4.C32H48N2O2.C19H29NO2.C15H25N.C8H4Cl2O2.C8H12N2/c37-29-25-3-1-4-26(15-25)30(38)34-18-22-9-13-24(14-10-22)20-36-32(40)28-6-2-5-27(16-28)31(39)35-19-23-11-7-21(8-12-23)17-33-29;1-5-9-21-33(22-10-6-2)27-17-13-25(14-18-27)29-31(35)30(32(29)36)26-15-19-28(20-16-26)34(23-11-7-3)24-12-8-4;1-4-6-12-20(13-7-5-2)16-10-8-15(9-11-16)17-18(21)14(3)19(17)22;1-4-6-12-16(13-7-5-2)15-10-8-14(3)9-11-15;9-7(11)5-2-1-3-6(4-5)8(10)12;9-5-7-1-2-8(6-10)4-3-7/h1-8,11-12,15-16,22,24H,9-10,13-14,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);13-20,29-32H,5-12,21-24H2,1-4H3;8-11,14,17-19H,4-7,12-13H2,1-3H3;8-11H,4-7,12-13H2,1-3H3;1-4H;1-4H,5-6,9-10H2/q;2*-2
• InChIKey: PWVLJUSBHRNWGF-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 307.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.44
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The IUPAC name of [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone (CID 157106696) is [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone.

What is the SMILES notation for [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The canonical SMILES for [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone is CCCCN(CCCC)c1ccc(C)cc1.CCCCN(CCCC)c1ccc(C2C([O-])C(C)C2[O-])cc1.CCCCN(CCCC)c1ccc(C2C([O-])C(c3ccc(N(CCCC)CCCC)cc3)C2[O-])cc1.NCc1ccc(CN)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1c2.

What is the InChIKey of [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The InChIKey is PWVLJUSBHRNWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4.C32H48N2O2.C19H29NO2.C15H25N.C8H4Cl2O2.C8H12N2/c37-29-25-3-1-4-26(15-25)30(38)34-18-22-9-13-24(14-10-22)20-36-32(40)28-6-2-5-27(16-28)31(39)35-19-23-11-7-21(8-12-23)17-33-29;1-5-9-21-33(22-10-6-2)27-17-13-25(14-18-27)29-31(35)30(32(29)36)26-15-19-28(20-16-26)34(23-11-7-3)24-12-8-4;1-4-6-12-20(13-7-5-2)16-10-8-15(9-11-16)17-18(21)14(3)19(17)22;1-4-6-12-16(13-7-5-2)15-10-8-14(3)9-11-15;9-7(11)5-2-1-3-6(4-5)8(10)12;9-5-7-1-2-8(6-10)4-3-7/h1-8,11-12,15-16,22,24H,9-10,13-14,17-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40);13-20,29-32H,5-12,21-24H2,1-4H3;8-11,14,17-19H,4-7,12-13H2,1-3H3;8-11H,4-7,12-13H2,1-3H3;1-4H;1-4H,5-6,9-10H2/q;2*-2;;;.

What are the key properties of [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

[4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone has a molecular weight of 1893.44 g/mol, XLogP of 19.40, 35 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonyl chloride;2,4-bis[4-(dibutylamino)phenyl]cyclobutane-1,3-diolate;2-[4-(dibutylamino)phenyl]-4-methylcyclobutane-1,3-diolate;N,N-dibutyl-4-methylaniline;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone is sourced from PubChem (CID 157106696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).