3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide

C12H15Cl2NO — CID 114294418

IUPAC3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
SMILESCCC(CCl)NC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-3-11(7-13)15-12(16)9-4-8(2)5-10(14)6-9/h4-6,11H,3,7H2,1-2H3,(H,15,16)
InChIKeyWFQLKXFHLMYWIL-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.40
Rot. Bonds4

About 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide

3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide (PubChem CID 114294418) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
PubChem CID114294418
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
SMILESCCC(CCl)NC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-3-11(7-13)15-12(16)9-4-8(2)5-10(14)6-9/h4-6,11H,3,7H2,1-2H3,(H,15,16)
InChIKeyWFQLKXFHLMYWIL-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.40
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

N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-5-methylbenzamide
CID 106355004
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 107938291
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81323454
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
N-but-3-yn-2-yl-3-chloro-5-methylbenzamide
CID 114389858
3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide?
The IUPAC name of 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide (CID 114294418) is 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide is CCC(CCl)NC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide?
The InChIKey is WFQLKXFHLMYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-3-11(7-13)15-12(16)9-4-8(2)5-10(14)6-9/h4-6,11H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide?
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide has a molecular weight of 260.16 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 114294418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).