N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine

C13H14N4O2 — CID 116650504

IUPACN-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
SMILESCc1nc(NCc2ccc(N)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c1-9-12(17(18)19)6-7-13(16-9)15-8-10-2-4-11(14)5-3-10/h2-7H,8,14H2,1H3,(H,15,16)
InChIKeyKKPVXEACPYGTDH-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.49
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine

N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine (PubChem CID 116650504) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
PubChem CID116650504
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
SMILESCc1nc(NCc2ccc(N)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c1-9-12(17(18)19)6-7-13(16-9)15-8-10-2-4-11(14)5-3-10/h2-7H,8,14H2,1H3,(H,15,16)
InChIKeyKKPVXEACPYGTDH-UHFFFAOYSA-N
XLogP2.49
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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 N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
6-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 80718363
5-bromo-6-methyl-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 103934170
N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80719127
6-methyl-5-nitro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)pyridin-2-amine
CID 136561939
1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054
N-(2-methoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 102698850
6-methyl-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 75426721

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine (CID 116650504) is N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine is Cc1nc(NCc2ccc(N)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine?
The InChIKey is KKPVXEACPYGTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-12(17(18)19)6-7-13(16-9)15-8-10-2-4-11(14)5-3-10/h2-7H,8,14H2,1H3,(H,15,16).
What are the key properties of N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine?
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine has a molecular weight of 258.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 116650504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).