N-(2-chloroethyl)-2-methyl-N-propylbenzamide

C13H18ClNO — CID 63392900

IUPACN-(2-chloroethyl)-2-methyl-N-propylbenzamide
SMILESCCCN(CCCl)C(=O)c1ccccc1C
InChIInChI=1S/C13H18ClNO/c1-3-9-15(10-8-14)13(16)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3
InChIKeyOHIQPFKKGGWSDC-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.09
Rot. Bonds5

About N-(2-chloroethyl)-2-methyl-N-propylbenzamide

N-(2-chloroethyl)-2-methyl-N-propylbenzamide (PubChem CID 63392900) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methyl-N-propylbenzamide
PubChem CID63392900
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(2-chloroethyl)-2-methyl-N-propylbenzamide
SMILESCCCN(CCCl)C(=O)c1ccccc1C
InChIInChI=1S/C13H18ClNO/c1-3-9-15(10-8-14)13(16)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3
InChIKeyOHIQPFKKGGWSDC-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-(2-chloroethyl)-N-propylbenzamide
CID 63393170
2-methyl-N,N-dipentylbenzamide
CID 4576290
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2-amino-N,N-dipropylbenzamide
CID 16769117
N,2-dimethyl-N-propylbenzamide;ethane
CID 142246396
2-amino-N,N-dipropylbenzamide;hydrochloride
CID 119943594
N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
CID 80666480
N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78865711
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
2-(dipropylcarbamoyl)benzeneseleninic acid
CID 101473440
N-(2-aminoethyl)-2-hydroxy-N-propylbenzamide
CID 61348969
N-(2-chloroethyl)-N-ethyl-2-methoxybenzamide
CID 63395082

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methyl-N-propylbenzamide?
The IUPAC name of N-(2-chloroethyl)-2-methyl-N-propylbenzamide (CID 63392900) is N-(2-chloroethyl)-2-methyl-N-propylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-2-methyl-N-propylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-2-methyl-N-propylbenzamide is CCCN(CCCl)C(=O)c1ccccc1C.
What is the InChIKey of N-(2-chloroethyl)-2-methyl-N-propylbenzamide?
The InChIKey is OHIQPFKKGGWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-9-15(10-8-14)13(16)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2-methyl-N-propylbenzamide?
N-(2-chloroethyl)-2-methyl-N-propylbenzamide has a molecular weight of 239.75 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methyl-N-propylbenzamide is sourced from PubChem (CID 63392900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).