5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine

C13H18BrN3O2 — CID 64744060

IUPAC5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
SMILESCC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C13H18BrN3O2/c1-8-3-4-11(5-9(8)2)16-13-12(17(18)19)6-10(14)7-15-13/h6-9,11H,3-5H2,1-2H3,(H,15,16)
InChIKeyKANJWWANPUBRDF-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.99
Rot. Bonds3

About 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine

5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine (PubChem CID 64744060) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
PubChem CID64744060
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
SMILESCC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C13H18BrN3O2/c1-8-3-4-11(5-9(8)2)16-13-12(17(18)19)6-10(14)7-15-13/h6-9,11H,3-5H2,1-2H3,(H,15,16)
InChIKeyKANJWWANPUBRDF-UHFFFAOYSA-N
XLogP3.99
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.99
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'}

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Related Compounds

4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
CID 175928586
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
5-bromo-3-nitro-N-(2-propylcyclopropyl)pyridin-2-amine
CID 103768273
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404223

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine (CID 64744060) is 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine is CC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1C.
What is the InChIKey of 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine?
The InChIKey is KANJWWANPUBRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8-3-4-11(5-9(8)2)16-13-12(17(18)19)6-10(14)7-15-13/h6-9,11H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine?
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine has a molecular weight of 328.21 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 64744060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).