1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine

C59H98Cl2N14O12 — CID 161298399

IUPAC1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine
SMILESCCCCNCCCNc1ccc(N)cc1[N+](=O)[O-].CCCN(C)CCCNc1ccc(NC)c([N+](=O)[O-])c1.CCCOCCNc1cc(Cl)cc(NCCOCCC)c1[N+](=O)[O-].O=[N+]([O-])c1c(NCCCCCO)cc(Cl)cc1NCCCCCO
InChIInChI=1S/2C16H26ClN3O4.C14H24N4O2.C13H22N4O2/c1-3-7-23-9-5-18-14-11-13(17)12-15(16(14)20(21)22)19-6-10-24-8-4-2;17-13-11-14(18-7-3-1-5-9-21)16(20(23)24)15(12-13)19-8-4-2-6-10-22;1-4-9-17(3)10-5-8-16-12-6-7-13(15-2)14(11-12)18(19)20;1-2-3-7-15-8-4-9-16-12-6-5-11(14)10-13(12)17(18)19/h11-12,18-19H,3-10H2,1-2H3;11-12,18-19,21-22H,1-10H2;6-7,11,15-16H,4-5,8-10H2,1-3H3;5-6,10,15-16H,2-4,7-9,14H2,1H3
InChIKeyVHGWJHLJDHTYRL-UHFFFAOYSA-N
MW1266.42 g/mol
LogP12.47
Rot. Bonds44

About 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine

1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine (PubChem CID 161298399) has the molecular formula C59H98Cl2N14O12 and a molecular weight of 1266.42 g/mol. Its IUPAC name is 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine
PubChem CID161298399
Molecular FormulaC59H98Cl2N14O12
Molecular Weight1266.42 g/mol
Exact Mass1264.69
IUPAC Name1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine
SMILESCCCCNCCCNc1ccc(N)cc1[N+](=O)[O-].CCCN(C)CCCNc1ccc(NC)c([N+](=O)[O-])c1.CCCOCCNc1cc(Cl)cc(NCCOCCC)c1[N+](=O)[O-].O=[N+]([O-])c1c(NCCCCCO)cc(Cl)cc1NCCCCCO
InChIInChI=1S/2C16H26ClN3O4.C14H24N4O2.C13H22N4O2/c1-3-7-23-9-5-18-14-11-13(17)12-15(16(14)20(21)22)19-6-10-24-8-4-2;17-13-11-14(18-7-3-1-5-9-21)16(20(23)24)15(12-13)19-8-4-2-6-10-22;1-4-9-17(3)10-5-8-16-12-6-7-13(15-2)14(11-12)18(19)20;1-2-3-7-15-8-4-9-16-12-6-5-11(14)10-13(12)17(18)19/h11-12,18-19H,3-10H2,1-2H3;11-12,18-19,21-22H,1-10H2;6-7,11,15-16H,4-5,8-10H2,1-3H3;5-6,10,15-16H,2-4,7-9,14H2,1H3
InChIKeyVHGWJHLJDHTYRL-UHFFFAOYSA-N
XLogP12.47
TPSA356.98 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001266.42
LogP ≤ 512.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine (CID 161298399) is 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine is CCCCNCCCNc1ccc(N)cc1[N+](=O)[O-].CCCN(C)CCCNc1ccc(NC)c([N+](=O)[O-])c1.CCCOCCNc1cc(Cl)cc(NCCOCCC)c1[N+](=O)[O-].O=[N+]([O-])c1c(NCCCCCO)cc(Cl)cc1NCCCCCO.
What is the InChIKey of 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine?
The InChIKey is VHGWJHLJDHTYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26ClN3O4.C14H24N4O2.C13H22N4O2/c1-3-7-23-9-5-18-14-11-13(17)12-15(16(14)20(21)22)19-6-10-24-8-4-2;17-13-11-14(18-7-3-1-5-9-21)16(20(23)24)15(12-13)19-8-4-2-6-10-22;1-4-9-17(3)10-5-8-16-12-6-7-13(15-2)14(11-12)18(19)20;1-2-3-7-15-8-4-9-16-12-6-5-11(14)10-13(12)17(18)19/h11-12,18-19H,3-10H2,1-2H3;11-12,18-19,21-22H,1-10H2;6-7,11,15-16H,4-5,8-10H2,1-3H3;5-6,10,15-16H,2-4,7-9,14H2,1H3.
What are the key properties of 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine?
1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine has a molecular weight of 1266.42 g/mol, XLogP of 12.47, 44 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 161298399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).