3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide

C12H16ClNO — CID 81361298

IUPAC3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc([C@@H](C)NC(=O)CCCl)c1
InChIInChI=1S/C12H16ClNO/c1-9-4-3-5-11(8-9)10(2)14-12(15)6-7-13/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyFWGQQMIFGZJRMK-SNVBAGLBSA-N
MW225.72 g/mol
LogP2.80
Rot. Bonds4

About 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide

3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide (PubChem CID 81361298) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
PubChem CID81361298
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc([C@@H](C)NC(=O)CCCl)c1
InChIInChI=1S/C12H16ClNO/c1-9-4-3-5-11(8-9)10(2)14-12(15)6-7-13/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyFWGQQMIFGZJRMK-SNVBAGLBSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.80
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-amino-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360634
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
4-amino-N-[(1R)-1-(3-methylphenyl)ethyl]pentanamide
CID 81361161
4-amino-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360738
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360998
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
3-chloro-2,2-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360770
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 17327223
N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
CID 63307697
2-(cyclopropylmethylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81361527

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide (CID 81361298) is 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide is Cc1cccc([C@@H](C)NC(=O)CCCl)c1.
What is the InChIKey of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide?
The InChIKey is FWGQQMIFGZJRMK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9-4-3-5-11(8-9)10(2)14-12(15)6-7-13/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide?
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide has a molecular weight of 225.72 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 81361298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).