N-butyl-N-(2-chloroethyl)propanamide

C9H18ClNO — CID 63390792

IUPACN-butyl-N-(2-chloroethyl)propanamide
SMILESCCCCN(CCCl)C(=O)CC
InChIInChI=1S/C9H18ClNO/c1-3-5-7-11(8-6-10)9(12)4-2/h3-8H2,1-2H3
InChIKeyNEBRRQPGGOEBQG-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.26
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)propanamide

N-butyl-N-(2-chloroethyl)propanamide (PubChem CID 63390792) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)propanamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)propanamide
PubChem CID63390792
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-butyl-N-(2-chloroethyl)propanamide
SMILESCCCCN(CCCl)C(=O)CC
InChIInChI=1S/C9H18ClNO/c1-3-5-7-11(8-6-10)9(12)4-2/h3-8H2,1-2H3
InChIKeyNEBRRQPGGOEBQG-UHFFFAOYSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butyl-N-(2-chloroethyl)propanamide 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-butyl-N-(2-chloroethyl)-2-ethoxyacetamide
CID 63391075
N-butyl-N-(2-chloroethyl)-3-methylbutanamide
CID 63390877
N-(3-aminopropyl)-N-butylpropanamide;ethane
CID 142121594
N-[3-(dibutylamino)propyl]-N-octadecylpropanamide
CID 146463655
N-(2-acetamidoethyl)-N-butylpropanamide
CID 170264353
N-butyl-N-[5-(butylamino)pentyl]propanamide
CID 142121020
N-butyl-N-(2-chloroethyl)-2-(oxolan-2-yl)acetamide
CID 65159288
2-chloro-N,N-di(nonyl)acetamide
CID 533173
N-butyl-N-(5-piperidin-1-ylpentyl)propanamide
CID 142122170
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
N-butyl-N-(2-chloroethyl)cyclobutanecarboxamide
CID 63391533
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl(propanoyl)amino]propyl]propanamide
CID 20740586

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)propanamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)propanamide (CID 63390792) is N-butyl-N-(2-chloroethyl)propanamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)propanamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)propanamide is CCCCN(CCCl)C(=O)CC.
What is the InChIKey of N-butyl-N-(2-chloroethyl)propanamide?
The InChIKey is NEBRRQPGGOEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-3-5-7-11(8-6-10)9(12)4-2/h3-8H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)propanamide?
N-butyl-N-(2-chloroethyl)propanamide has a molecular weight of 191.70 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)propanamide is sourced from PubChem (CID 63390792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).