N-(2-chloroethyl)-N-methyl-4-phenylbutanamide

C13H18ClNO — CID 63391707

IUPACN-(2-chloroethyl)-N-methyl-4-phenylbutanamide
SMILESCN(CCCl)C(=O)CCCc1ccccc1
InChIInChI=1S/C13H18ClNO/c1-15(11-10-14)13(16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyXUKMWCQLZLHQSV-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.71
Rot. Bonds6

About N-(2-chloroethyl)-N-methyl-4-phenylbutanamide

N-(2-chloroethyl)-N-methyl-4-phenylbutanamide (PubChem CID 63391707) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-phenylbutanamide
PubChem CID63391707
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(2-chloroethyl)-N-methyl-4-phenylbutanamide
SMILESCN(CCCl)C(=O)CCCc1ccccc1
InChIInChI=1S/C13H18ClNO/c1-15(11-10-14)13(16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyXUKMWCQLZLHQSV-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.71
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

N-(5-chloropentyl)-N-methyl-3-phenylpropanamide
CID 107205755
N-(3-hydroxybutyl)-N-methyl-4-phenylbutanamide
CID 111695751
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
4-chloro-N-ethyl-N-(2-phenylethyl)butanamide
CID 55205589
N-(2-chloroethyl)-N-cyclohexyl-4-phenylbutanamide
CID 63391462
N-methyl-N-(3-phenylpropyl)-3-(propan-2-ylamino)propanamide
CID 54925398
N-methyl-4-phenyl-N-propan-2-ylbutanamide
CID 78884220
2-amino-N-methyl-N-(3-phenylpropyl)acetamide
CID 43588759
4-(2-ethoxyphenoxy)-N-methyl-N-(3-phenylpropyl)butanamide
CID 55710235
2-amino-N-methyl-N-(4-phenylbutyl)acetamide
CID 60946836
N-(1-hydroxypropan-2-yl)-N-methyl-4-phenylbutanamide
CID 113337561

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-4-phenylbutanamide?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-phenylbutanamide (CID 63391707) is N-(2-chloroethyl)-N-methyl-4-phenylbutanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-phenylbutanamide?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-phenylbutanamide is CN(CCCl)C(=O)CCCc1ccccc1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-phenylbutanamide?
The InChIKey is XUKMWCQLZLHQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-15(11-10-14)13(16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-4-phenylbutanamide?
N-(2-chloroethyl)-N-methyl-4-phenylbutanamide has a molecular weight of 239.75 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-4-phenylbutanamide is sourced from PubChem (CID 63391707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).