N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine

C13H19N3O2 — CID 11938982

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-9-5-3-6-11(10(9)2)15-13-12(16(17)18)7-4-8-14-13/h4,7-11H,3,5-6H2,1-2H3,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyUUFFMUWFIIJQMX-MXWKQRLJSA-N
MW249.31 g/mol
LogP3.23
Rot. Bonds3

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine (PubChem CID 11938982) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
PubChem CID11938982
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-9-5-3-6-11(10(9)2)15-13-12(16(17)18)7-4-8-14-13/h4,7-11H,3,5-6H2,1-2H3,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyUUFFMUWFIIJQMX-MXWKQRLJSA-N
XLogP3.23
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-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-(2-methylcyclopropyl)-3-nitropyridin-2-amine
CID 62396767
2-N-(3-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 54904971
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 64818217
2-[2-[(3-nitro-2-pyridinyl)amino]cyclopentyl]ethanol
CID 133496220
6-[(2,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403458
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
N-(2,2-dimethylcyclopropyl)-3-nitropyridin-2-amine
CID 61223122
N-(2,3-dimethylcyclohexyl)pyrimidin-2-amine
CID 43080219
3-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-2-amine
CID 79363256
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine (CID 11938982) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine is C[C@@H]1[C@H](C)CCC[C@@H]1Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine?
The InChIKey is UUFFMUWFIIJQMX-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-3-6-11(10(9)2)15-13-12(16(17)18)7-4-8-14-13/h4,7-11H,3,5-6H2,1-2H3,(H,14,15)/t9-,10-,11+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine has a molecular weight of 249.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 11938982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).