2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide

C13H18ClNO — CID 82110156

IUPAC2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)C(C)Cl)cc1C
InChIInChI=1S/C13H18ClNO/c1-9-4-5-12(8-10(9)2)6-7-15-13(16)11(3)14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyWGTOJYOAKYLGSH-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.59
Rot. Bonds4

About 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide

2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide (PubChem CID 82110156) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide
PubChem CID82110156
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)C(C)Cl)cc1C
InChIInChI=1S/C13H18ClNO/c1-9-4-5-12(8-10(9)2)6-7-15-13(16)11(3)14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyWGTOJYOAKYLGSH-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292
2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179434
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
2-(aminomethyl)-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115187036
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
CID 115176506
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
2-amino-N-[2-(3,4-dimethylphenyl)ethyl]acetamide
CID 82492265
1-[2-(3,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775625
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
ethyl N-[2-(3,4-dimethylphenyl)ethyl]carbamate
CID 110787279
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide (CID 82110156) is 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide is Cc1ccc(CCNC(=O)C(C)Cl)cc1C.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is WGTOJYOAKYLGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-4-5-12(8-10(9)2)6-7-15-13(16)11(3)14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide?
2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 239.75 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 82110156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).