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

C16H23BrN2O2 — CID 63399835

IUPAC2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCCC1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-2-9-18-16-6-4-3-5-13(16)10-12-7-8-14(19(20)21)11-15(12)17/h7-8,11,13,16,18H,2-6,9-10H2,1H3
InChIKeyGXMMSXXPBQDRKN-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.46
Rot. Bonds6

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

2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine (PubChem CID 63399835) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
PubChem CID63399835
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCCC1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-2-9-18-16-6-4-3-5-13(16)10-12-7-8-14(19(20)21)11-15(12)17/h7-8,11,13,16,18H,2-6,9-10H2,1H3
InChIKeyGXMMSXXPBQDRKN-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.46
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 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-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

Related Compounds

1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
2-[(2-bromophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399753
4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
CID 83196191
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
CID 83190380
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
CID 79576656
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63354973
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
2-[(4-bromothiophen-2-yl)methyl]-N-propylcycloheptan-1-amine
CID 63403346
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine (CID 63399835) is 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine is CCCNC1CCCCC1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine?
The InChIKey is GXMMSXXPBQDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-2-9-18-16-6-4-3-5-13(16)10-12-7-8-14(19(20)21)11-15(12)17/h7-8,11,13,16,18H,2-6,9-10H2,1H3.
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine?
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine has a molecular weight of 355.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine is sourced from PubChem (CID 63399835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).