3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide

C13H18ClNO — CID 62726574

IUPAC3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CN(C)C(=O)C(C)CCl)cc1
InChIInChI=1S/C13H18ClNO/c1-10-4-6-12(7-5-10)9-15(3)13(16)11(2)8-14/h4-7,11H,8-9H2,1-3H3
InChIKeyNIXWMYPFDXOKQY-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.83
Rot. Bonds4

About 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide

3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 62726574) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
PubChem CID62726574
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CN(C)C(=O)C(C)CCl)cc1
InChIInChI=1S/C13H18ClNO/c1-10-4-6-12(7-5-10)9-15(3)13(16)11(2)8-14/h4-7,11H,8-9H2,1-3H3
InChIKeyNIXWMYPFDXOKQY-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.83
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-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
3-chloro-N,2-dimethyl-N-(4-methylphenyl)propanamide
CID 62726677
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
3-chloro-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 62729041
2-acetamido-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 18114298
3-chloro-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62729258
3-chloro-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 62729105
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methylphenoxy)propanamide
CID 78770345
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
(2S)-2-amino-N,3,3-trimethyl-N-[(4-methylphenyl)methyl]butanamide;hydrochloride
CID 119681885
3-amino-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 62671042

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide (CID 62726574) is 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CN(C)C(=O)C(C)CCl)cc1.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is NIXWMYPFDXOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10-4-6-12(7-5-10)9-15(3)13(16)11(2)8-14/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide?
3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 239.75 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 62726574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).