N-(2-chlorobutyl)pentan-2-amine

C9H20ClN — CID 107887575

IUPACN-(2-chlorobutyl)pentan-2-amine
SMILESCCCC(C)NCC(Cl)CC
InChIInChI=1S/C9H20ClN/c1-4-6-8(3)11-7-9(10)5-2/h8-9,11H,4-7H2,1-3H3
InChIKeyUOQFHDLSLWBVPF-UHFFFAOYSA-N
MW177.72 g/mol
LogP2.78
Rot. Bonds6

About N-(2-chlorobutyl)pentan-2-amine

N-(2-chlorobutyl)pentan-2-amine (PubChem CID 107887575) has the molecular formula C9H20ClN and a molecular weight of 177.72 g/mol. Its IUPAC name is N-(2-chlorobutyl)pentan-2-amine.

Molecular Properties

Compound NameN-(2-chlorobutyl)pentan-2-amine
PubChem CID107887575
Molecular FormulaC9H20ClN
Molecular Weight177.72 g/mol
Exact Mass177.13
IUPAC NameN-(2-chlorobutyl)pentan-2-amine
SMILESCCCC(C)NCC(Cl)CC
InChIInChI=1S/C9H20ClN/c1-4-6-8(3)11-7-9(10)5-2/h8-9,11H,4-7H2,1-3H3
InChIKeyUOQFHDLSLWBVPF-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-chlorobutyl)pentan-2-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

N-(2-chloro-3-methoxypropyl)pentan-2-amine
CID 107887414
1-N-pentan-2-yl-2-N-propan-2-ylpropane-1,2-diamine
CID 62570127
3-methyl-1-N-pentan-2-ylbutane-1,2-diamine
CID 107886793
N-(2,2-dimethoxyethyl)pentan-2-amine
CID 60816170
2-methyl-3-(pentan-2-ylamino)propan-1-ol
CID 65031909
N-(2-chloro-3-methoxypropyl)butan-2-amine
CID 79443922
N-(2-propan-2-ylsulfonylpropyl)pentan-2-amine
CID 106513123
1,1-difluoro-3-(pentan-2-ylamino)propan-2-ol
CID 103787947
(2R)-N-chloropentan-2-amine
CID 88575991
(5S)-5-chloro-2-methylheptane
CID 3085973
N-[2-(3-methylbutan-2-ylsulfanyl)propyl]pentan-2-amine
CID 107757268
3-N-(2-ethylpentyl)butane-1,3-diamine
CID 143412123

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorobutyl)pentan-2-amine?
The IUPAC name of N-(2-chlorobutyl)pentan-2-amine (CID 107887575) is N-(2-chlorobutyl)pentan-2-amine.
What is the SMILES notation for N-(2-chlorobutyl)pentan-2-amine?
The canonical SMILES for N-(2-chlorobutyl)pentan-2-amine is CCCC(C)NCC(Cl)CC.
What is the InChIKey of N-(2-chlorobutyl)pentan-2-amine?
The InChIKey is UOQFHDLSLWBVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClN/c1-4-6-8(3)11-7-9(10)5-2/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(2-chlorobutyl)pentan-2-amine?
N-(2-chlorobutyl)pentan-2-amine has a molecular weight of 177.72 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorobutyl)pentan-2-amine is sourced from PubChem (CID 107887575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).