2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline

C17H25BrFN — CID 107084629

IUPAC2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(c1ccc(F)cc1CBr)C1CCCC1
InChIInChI=1S/C17H25BrFN/c1-13(2)9-10-20(16-5-3-4-6-16)17-8-7-15(19)11-14(17)12-18/h7-8,11,13,16H,3-6,9-10,12H2,1-2H3
InChIKeyNXWNLUNPXVEONT-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.52
Rot. Bonds6

About 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline

2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline (PubChem CID 107084629) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline
PubChem CID107084629
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC Name2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(c1ccc(F)cc1CBr)C1CCCC1
InChIInChI=1S/C17H25BrFN/c1-13(2)9-10-20(16-5-3-4-6-16)17-8-7-15(19)11-14(17)12-18/h7-8,11,13,16H,3-6,9-10,12H2,1-2H3
InChIKeyNXWNLUNPXVEONT-UHFFFAOYSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline 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

2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
CID 107079822
2-[N-cyclopentyl-4-fluoro-2-(hydroxymethyl)anilino]ethanol
CID 54994152
N-cyclopentyl-N-ethyl-4-fluoro-2-[(2-methylpropylamino)methyl]aniline
CID 63550591
2-(aminomethyl)-N-cyclohexyl-N-ethyl-4-fluoroaniline
CID 43313792
(1R)-1-[2-[cyclopentyl(2-hydroxyethyl)amino]-5-fluorophenyl]ethanol
CID 63372730
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 43313547
5-(bromomethyl)-N-cyclopentyl-N-(3-methylbutyl)pyrimidin-2-amine
CID 107084638
N-cyclopentyl-3-(methylaminomethyl)-N-(3-methylbutyl)pyridin-4-amine
CID 81247339
N-cyclopropyl-N-ethyl-4-fluoro-2-[(2-methylpropylamino)methyl]aniline
CID 63060362
2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline?
The IUPAC name of 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline (CID 107084629) is 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline?
The canonical SMILES for 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline is CC(C)CCN(c1ccc(F)cc1CBr)C1CCCC1.
What is the InChIKey of 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline?
The InChIKey is NXWNLUNPXVEONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-13(2)9-10-20(16-5-3-4-6-16)17-8-7-15(19)11-14(17)12-18/h7-8,11,13,16H,3-6,9-10,12H2,1-2H3.
What are the key properties of 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline?
2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline has a molecular weight of 342.30 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline is sourced from PubChem (CID 107084629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).