6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline

C35H35ClN10O4 — CID 158420123

IUPAC6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESNc1ccc(Cc2cccc(N)c2)nc1.Nc1cccc(Cc2ccc([N+](=O)[O-])cn2)c1.Nc1cccc(N)c1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2/c13-10-3-1-2-9(6-10)7-11-4-5-12(8-14-11)15(16)17;13-10-3-1-2-9(6-10)7-12-5-4-11(14)8-15-12;7-5-2-1-3-6(8)4-5;6-5-2-1-4(3-7-5)8(9)10/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1-4H,7-8H2;1-3H
InChIKeyHAJTXPSNAAAXKY-UHFFFAOYSA-N
MW695.18 g/mol
LogP6.49
Rot. Bonds6

About 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline

6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline (PubChem CID 158420123) has the molecular formula C35H35ClN10O4 and a molecular weight of 695.18 g/mol. Its IUPAC name is 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline
PubChem CID158420123
Molecular FormulaC35H35ClN10O4
Molecular Weight695.18 g/mol
Exact Mass694.25
IUPAC Name6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESNc1ccc(Cc2cccc(N)c2)nc1.Nc1cccc(Cc2ccc([N+](=O)[O-])cn2)c1.Nc1cccc(N)c1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2/c13-10-3-1-2-9(6-10)7-11-4-5-12(8-14-11)15(16)17;13-10-3-1-2-9(6-10)7-12-5-4-11(14)8-15-12;7-5-2-1-3-6(8)4-5;6-5-2-1-4(3-7-5)8(9)10/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1-4H,7-8H2;1-3H
InChIKeyHAJTXPSNAAAXKY-UHFFFAOYSA-N
XLogP6.49
TPSA255.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.18
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}

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Related Compounds

1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
[2-(5-Chloro-2-fluoro-phenyl)-quinolin-4-yl]-(3-nitro-pyridin-4-yl)-amine
CID 67173069
2-Chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 161309463
N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
CID 3066636
2-[N-(2-chloro-3-pyridinyl)-C-phenylcarbonimidoyl]-5-nitroaniline
CID 53893115
4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine
CID 88658532
4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine
CID 88659028
4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine
CID 88662820
3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 90137085
N-Isobutyl-3-nitroquinolin-4-amine 4-Chloro-3-nitroquinoline
CID 90319005
2-(4-Chloro-3-nitrophenyl)-4-(2-chloro-5-pyridin-2-ylphenyl)pyridin-3-amine
CID 140141825
3-(3-Chloro-4-pyridinyl)-5-nitro-2-pyridin-4-ylpyridine
CID 141174252

Frequently Asked Questions

What is the IUPAC name of 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline (CID 158420123) is 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline is Nc1ccc(Cc2cccc(N)c2)nc1.Nc1cccc(Cc2ccc([N+](=O)[O-])cn2)c1.Nc1cccc(N)c1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is HAJTXPSNAAAXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2/c13-10-3-1-2-9(6-10)7-11-4-5-12(8-14-11)15(16)17;13-10-3-1-2-9(6-10)7-12-5-4-11(14)8-15-12;7-5-2-1-3-6(8)4-5;6-5-2-1-4(3-7-5)8(9)10/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1-4H,7-8H2;1-3H.
What are the key properties of 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline?
6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 695.18 g/mol, XLogP of 6.49, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-aminophenyl)methyl]pyridin-3-amine;benzene-1,3-diamine;2-chloro-5-nitropyridine;3-[(5-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 158420123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).