3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide

C17H18ClNO — CID 62314649

IUPAC3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc(CCNC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C17H18ClNO/c1-13-4-2-5-14(10-13)8-9-19-17(20)16-7-3-6-15(11-16)12-18/h2-7,10-11H,8-9,12H2,1H3,(H,19,20)
InChIKeyXAILIVDYQWZBJN-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.71
Rot. Bonds5

About 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide

3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide (PubChem CID 62314649) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
PubChem CID62314649
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc(CCNC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C17H18ClNO/c1-13-4-2-5-14(10-13)8-9-19-17(20)16-7-3-6-15(11-16)12-18/h2-7,10-11H,8-9,12H2,1H3,(H,19,20)
InChIKeyXAILIVDYQWZBJN-UHFFFAOYSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.71
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-hydroxy-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313945
3-amino-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313883
4-hydroxy-3-methyl-N-[2-(3-methylphenyl)ethyl]benzamide
CID 103951860
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
4-bromo-3-fluoro-N-[2-(3-methylphenyl)ethyl]benzamide
CID 60611411
3-chloro-4-methoxy-N-[3-(3-methylphenyl)propyl]benzamide
CID 84533270
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
N-(5-amino-5-oxopentyl)-3-(chloromethyl)benzamide
CID 106234962
N-[2-(3-chlorophenyl)ethyl]-3-ethylbenzamide;ethane
CID 143158267
6-fluoro-N-[2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
CID 63978992
6-amino-N-[2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
CID 62313054
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
CID 106033728

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide (CID 62314649) is 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide is Cc1cccc(CCNC(=O)c2cccc(CCl)c2)c1.
What is the InChIKey of 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide?
The InChIKey is XAILIVDYQWZBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-13-4-2-5-14(10-13)8-9-19-17(20)16-7-3-6-15(11-16)12-18/h2-7,10-11H,8-9,12H2,1H3,(H,19,20).
What are the key properties of 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide?
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide has a molecular weight of 287.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 62314649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).