2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine

C16H25ClFN — CID 103040999

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
SMILESCCCC(CNCC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H25ClFN/c1-4-5-14(11-19-10-12(2)3)8-13-6-7-16(18)15(17)9-13/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3
InChIKeyKRKOHSUZWJDWBJ-UHFFFAOYSA-N
MW285.83 g/mol
LogP4.68
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine (PubChem CID 103040999) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
PubChem CID103040999
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
SMILESCCCC(CNCC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H25ClFN/c1-4-5-14(11-19-10-12(2)3)8-13-6-7-16(18)15(17)9-13/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3
InChIKeyKRKOHSUZWJDWBJ-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-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 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine (CID 103040999) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine is CCCC(CNCC(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is KRKOHSUZWJDWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-4-5-14(11-19-10-12(2)3)8-13-6-7-16(18)15(17)9-13/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 103040999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).