3-(chloromethyl)-N-pentan-2-ylbenzamide

C13H18ClNO — CID 43156329

IUPAC3-(chloromethyl)-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO/c1-3-5-10(2)15-13(16)12-7-4-6-11(8-12)9-14/h4,6-8,10H,3,5,9H2,1-2H3,(H,15,16)
InChIKeyLAWYCEDFCAJTQI-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.34
Rot. Bonds5

About 3-(chloromethyl)-N-pentan-2-ylbenzamide

3-(chloromethyl)-N-pentan-2-ylbenzamide (PubChem CID 43156329) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(chloromethyl)-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-pentan-2-ylbenzamide
PubChem CID43156329
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(chloromethyl)-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO/c1-3-5-10(2)15-13(16)12-7-4-6-11(8-12)9-14/h4,6-8,10H,3,5,9H2,1-2H3,(H,15,16)
InChIKeyLAWYCEDFCAJTQI-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.34
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-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
CID 104827955
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
3-(chloromethyl)-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 61473727
3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 43578897
3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide
CID 43346663
3-(chloromethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408549
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
3-(chloromethyl)-N-[2-(dimethylamino)propyl]benzamide
CID 54912956
3-(chloromethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 43470617
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
3-(chloromethyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]benzamide
CID 60934371

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-pentan-2-ylbenzamide?
The IUPAC name of 3-(chloromethyl)-N-pentan-2-ylbenzamide (CID 43156329) is 3-(chloromethyl)-N-pentan-2-ylbenzamide.
What is the SMILES notation for 3-(chloromethyl)-N-pentan-2-ylbenzamide?
The canonical SMILES for 3-(chloromethyl)-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-pentan-2-ylbenzamide?
The InChIKey is LAWYCEDFCAJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-5-10(2)15-13(16)12-7-4-6-11(8-12)9-14/h4,6-8,10H,3,5,9H2,1-2H3,(H,15,16).
What are the key properties of 3-(chloromethyl)-N-pentan-2-ylbenzamide?
3-(chloromethyl)-N-pentan-2-ylbenzamide has a molecular weight of 239.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-pentan-2-ylbenzamide is sourced from PubChem (CID 43156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).