N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine

C12H11ClN4O2 — CID 116650490

IUPACN-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine
SMILESNc1ccc(CNc2ncc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11ClN4O2/c13-9-5-11(17(18)19)12(16-7-9)15-6-8-1-3-10(14)4-2-8/h1-5,7H,6,14H2,(H,15,16)
InChIKeyURSPNUWBQJNOGC-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.84
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine

N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine (PubChem CID 116650490) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine
PubChem CID116650490
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC NameN-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine
SMILESNc1ccc(CNc2ncc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11ClN4O2/c13-9-5-11(17(18)19)12(16-7-9)15-6-8-1-3-10(14)4-2-8/h1-5,7H,6,14H2,(H,15,16)
InChIKeyURSPNUWBQJNOGC-UHFFFAOYSA-N
XLogP2.84
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.84
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]-5-chloro-3-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

N-[(6-amino-3-pyridinyl)methyl]-5-chloro-3-nitropyridin-2-amine
CID 86807809
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442231
5-chloro-3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111474
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
5-[(5-chloro-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238716
5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103292790
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine (CID 116650490) is N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine is Nc1ccc(CNc2ncc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine?
The InChIKey is URSPNUWBQJNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-9-5-11(17(18)19)12(16-7-9)15-6-8-1-3-10(14)4-2-8/h1-5,7H,6,14H2,(H,15,16).
What are the key properties of N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine?
N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine has a molecular weight of 278.70 g/mol, XLogP of 2.84, 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]-5-chloro-3-nitropyridin-2-amine is sourced from PubChem (CID 116650490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).