3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide

C13H18ClNO — CID 17326498

IUPAC3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)CCCl)cc1C
InChIInChI=1S/C13H18ClNO/c1-9-4-5-12(8-10(9)2)11(3)15-13(16)6-7-14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyKRELCLWSEDGPMT-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.11
Rot. Bonds4

About 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide

3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide (PubChem CID 17326498) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
PubChem CID17326498
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)CCCl)cc1C
InChIInChI=1S/C13H18ClNO/c1-9-4-5-12(8-10(9)2)11(3)15-13(16)6-7-14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyKRELCLWSEDGPMT-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81361298
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
3-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 100608718
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 17327223
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 9335310
4-(4-chlorophenoxy)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132652702
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 99643562
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 51224203
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
2-[bis(2-hydroxyethyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 110881147
N-butan-2-yl-3-[1-(3,4-dimethylphenyl)ethylamino]propanamide
CID 61022459

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide (CID 17326498) is 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide is Cc1ccc(C(C)NC(=O)CCCl)cc1C.
What is the InChIKey of 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is KRELCLWSEDGPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-4-5-12(8-10(9)2)11(3)15-13(16)6-7-14/h4-5,8,11H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 239.75 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 17326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).