N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine

C62H61Cl3N16O8 — CID 159277957

IUPACN-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine
SMILESCc1cc(NCc2ccccc2)c(N)cn1.Cc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.NCc1ccccc1.Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.O=[N+]([O-])c1cnc(Cl)cc1Cl.O=[N+]([O-])c1cnc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C13H13N3O2.C13H15N3.C12H10ClN3O2.C12H12N4O2.C7H9N.C5H2Cl2N2O2/c1-10-7-12(13(9-14-10)16(17)18)15-8-11-5-3-2-4-6-11;1-10-7-13(12(14)9-15-10)16-8-11-5-3-2-4-6-11;2*13-12-6-10(11(8-15-12)16(17)18)14-7-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;6-3-1-5(7)8-2-4(3)9(10)11/h2-7,9H,8H2,1H3,(H,14,15);2-7,9H,8,14H2,1H3,(H,15,16);1-6,8H,7H2,(H,14,15);1-6,8H,7H2,(H3,13,14,15);1-5H,6,8H2;1-2H
InChIKeyKYNXVVXMBMACKR-UHFFFAOYSA-N
MW1264.63 g/mol
LogP14.38
Rot. Bonds17

About N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine

N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine (PubChem CID 159277957) has the molecular formula C62H61Cl3N16O8 and a molecular weight of 1264.63 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine
PubChem CID159277957
Molecular FormulaC62H61Cl3N16O8
Molecular Weight1264.63 g/mol
Exact Mass1262.39
IUPAC NameN-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine
SMILESCc1cc(NCc2ccccc2)c(N)cn1.Cc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.NCc1ccccc1.Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.O=[N+]([O-])c1cnc(Cl)cc1Cl.O=[N+]([O-])c1cnc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C13H13N3O2.C13H15N3.C12H10ClN3O2.C12H12N4O2.C7H9N.C5H2Cl2N2O2/c1-10-7-12(13(9-14-10)16(17)18)15-8-11-5-3-2-4-6-11;1-10-7-13(12(14)9-15-10)16-8-11-5-3-2-4-6-11;2*13-12-6-10(11(8-15-12)16(17)18)14-7-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;6-3-1-5(7)8-2-4(3)9(10)11/h2-7,9H,8H2,1H3,(H,14,15);2-7,9H,8,14H2,1H3,(H,15,16);1-6,8H,7H2,(H,14,15);1-6,8H,7H2,(H3,13,14,15);1-5H,6,8H2;1-2H
InChIKeyKYNXVVXMBMACKR-UHFFFAOYSA-N
XLogP14.38
TPSA363.19 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001264.63
LogP ≤ 514.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine with MolForge

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Related Compounds

tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine
CID 165060734
CID 139086815
CID 139086815
N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-6-pyridin-2-ylpyrazin-2-amine;N-(4-methyl-3-nitropyridin-2-yl)-6-pyridin-2-ylpyrazin-2-amine
CID 160819383
N-[2-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-3-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
CID 87778198
N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
CID 87778660
6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-(1-pyrrolidin-1-ylethylideneamino)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 87779054
N-[2-[[6-(2,4-dichlorophenyl)-5-nitro-2-pyridinyl]-[[6-(2,4-dichlorophenyl)-5-nitro-2-pyridinyl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
CID 87938624
2-[2-[(6-Amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(3,4-dichlorophenyl)pyrimidine-5-carbonitrile;4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carbonitrile
CID 88075420
2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinoline-2,4-diamine;N,N,N',N'-tetramethylethane-1,2-diamine
CID 157065363
6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 157096412
4-Chloro-3-nitropyridin-2-amine;dichloropalladium;ethane;iodomethane;methane;methanol;3-nitro-4-pyridin-2-ylpyridin-2-amine;4-pyridin-2-ylpyridine-2,3-diamine;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane);vanadium
CID 157108571
N-benzyl-N,4-dimethyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine;N-benzyl-N,6-dimethyl-2-(2-methylimidazol-1-yl)-5-nitropyrimidin-4-amine;2-N,4-N-dibenzyl-2-N,4-N,6-trimethyl-5-nitropyrimidine-2,4-diamine;2,4-dichloro-6-methyl-5-nitropyrimidine;methane
CID 157326321

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine?
The IUPAC name of N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine (CID 159277957) is N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine.
What is the SMILES notation for N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine?
The canonical SMILES for N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine is Cc1cc(NCc2ccccc2)c(N)cn1.Cc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.NCc1ccccc1.Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.O=[N+]([O-])c1cnc(Cl)cc1Cl.O=[N+]([O-])c1cnc(Cl)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine?
The InChIKey is KYNXVVXMBMACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C13H15N3.C12H10ClN3O2.C12H12N4O2.C7H9N.C5H2Cl2N2O2/c1-10-7-12(13(9-14-10)16(17)18)15-8-11-5-3-2-4-6-11;1-10-7-13(12(14)9-15-10)16-8-11-5-3-2-4-6-11;2*13-12-6-10(11(8-15-12)16(17)18)14-7-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;6-3-1-5(7)8-2-4(3)9(10)11/h2-7,9H,8H2,1H3,(H,14,15);2-7,9H,8,14H2,1H3,(H,15,16);1-6,8H,7H2,(H,14,15);1-6,8H,7H2,(H3,13,14,15);1-5H,6,8H2;1-2H.
What are the key properties of N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine?
N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine has a molecular weight of 1264.63 g/mol, XLogP of 14.38, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-nitropyridin-4-amine;N-benzyl-2-methyl-5-nitropyridin-4-amine;4-N-benzyl-6-methylpyridine-3,4-diamine;4-N-benzyl-5-nitropyridine-2,4-diamine;2,4-dichloro-5-nitropyridine;phenylmethanamine is sourced from PubChem (CID 159277957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).