N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine

C15H21BrN2O2 — CID 43434117

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine
SMILESCCC1CCCCC1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21BrN2O2/c1-2-12-5-3-4-6-14(12)17-10-11-7-8-13(16)15(9-11)18(19)20/h7-9,12,14,17H,2-6,10H2,1H3
InChIKeyXCRNZWFDOWHGMF-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.42
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine (PubChem CID 43434117) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine
PubChem CID43434117
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine
SMILESCCC1CCCCC1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21BrN2O2/c1-2-12-5-3-4-6-14(12)17-10-11-7-8-13(16)15(9-11)18(19)20/h7-9,12,14,17H,2-6,10H2,1H3
InChIKeyXCRNZWFDOWHGMF-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine (CID 43434117) is N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine is CCC1CCCCC1NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine?
The InChIKey is XCRNZWFDOWHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-12-5-3-4-6-14(12)17-10-11-7-8-13(16)15(9-11)18(19)20/h7-9,12,14,17H,2-6,10H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine has a molecular weight of 341.25 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylcyclohexan-1-amine is sourced from PubChem (CID 43434117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).