N-butyl-N-(2-chloroethyl)benzamide

C13H18ClNO — CID 63390876

IUPACN-butyl-N-(2-chloroethyl)benzamide
SMILESCCCCN(CCCl)C(=O)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-2-3-10-15(11-9-14)13(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeySYRGAWZTRSQFLK-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.17
Rot. Bonds6

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

N-butyl-N-(2-chloroethyl)benzamide (PubChem CID 63390876) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)benzamide
PubChem CID63390876
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-butyl-N-(2-chloroethyl)benzamide
SMILESCCCCN(CCCl)C(=O)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-2-3-10-15(11-9-14)13(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeySYRGAWZTRSQFLK-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.17
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)benzamide 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)pyridine-4-carboxamide
CID 63390664
N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide
CID 63391720
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
N-butyl-N-(2-chloroethyl)-6-methylpyridine-2-carboxamide
CID 63390828
benzoic acid;dibutylcarbamic acid
CID 160812669
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
N-(2-chloroethyl)-3-fluoro-N-propylbenzamide
CID 63392950
N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
CID 81262386
3-benzamido-N,N-dibutylbenzamide
CID 4270775
4-N,4-N-dibutyl-1-N-hydroxybenzene-1,4-dicarboxamide
CID 11185445
4-amino-N-butyl-N-propylbenzamide
CID 127119640

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)benzamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)benzamide (CID 63390876) is N-butyl-N-(2-chloroethyl)benzamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)benzamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)benzamide is CCCCN(CCCl)C(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)benzamide?
The InChIKey is SYRGAWZTRSQFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-3-10-15(11-9-14)13(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)benzamide?
N-butyl-N-(2-chloroethyl)benzamide has a molecular weight of 239.75 g/mol, XLogP of 3.17, 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)benzamide is sourced from PubChem (CID 63390876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).