3-(2-chloro-4-methylanilino)-N-methylbutanamide

C12H17ClN2O — CID 115929890

IUPAC3-(2-chloro-4-methylanilino)-N-methylbutanamide
SMILESCNC(=O)CC(C)Nc1ccc(C)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-8-4-5-11(10(13)6-8)15-9(2)7-12(16)14-3/h4-6,9,15H,7H2,1-3H3,(H,14,16)
InChIKeyPMAKIQSRRDCQCF-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.58
Rot. Bonds4

About 3-(2-chloro-4-methylanilino)-N-methylbutanamide

3-(2-chloro-4-methylanilino)-N-methylbutanamide (PubChem CID 115929890) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(2-chloro-4-methylanilino)-N-methylbutanamide.

Molecular Properties

Compound Name3-(2-chloro-4-methylanilino)-N-methylbutanamide
PubChem CID115929890
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-(2-chloro-4-methylanilino)-N-methylbutanamide
SMILESCNC(=O)CC(C)Nc1ccc(C)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-8-4-5-11(10(13)6-8)15-9(2)7-12(16)14-3/h4-6,9,15H,7H2,1-3H3,(H,14,16)
InChIKeyPMAKIQSRRDCQCF-UHFFFAOYSA-N
XLogP2.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
2-(2-chloro-4-methylanilino)-N-methylpropanamide
CID 43085457
3-(2-chloroanilino)-N-methylbutanamide
CID 115928184
N-butan-2-yl-2-chloro-4-methylaniline
CID 43122565
2-chloro-4-methyl-N-propan-2-ylaniline
CID 28876969
2-(2-chloro-4-methylanilino)-N-cyclopropylpropanamide
CID 43083917
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
2-chloro-4-methyl-N-pentan-3-ylaniline
CID 28967739
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
(2R)-2-(2-chloro-4-methylanilino)-N-(4-fluorophenyl)propanamide
CID 2475002
3-(2,4-dimethylphenyl)-N-methylbutanamide
CID 82077150

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylanilino)-N-methylbutanamide?
The IUPAC name of 3-(2-chloro-4-methylanilino)-N-methylbutanamide (CID 115929890) is 3-(2-chloro-4-methylanilino)-N-methylbutanamide.
What is the SMILES notation for 3-(2-chloro-4-methylanilino)-N-methylbutanamide?
The canonical SMILES for 3-(2-chloro-4-methylanilino)-N-methylbutanamide is CNC(=O)CC(C)Nc1ccc(C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methylanilino)-N-methylbutanamide?
The InChIKey is PMAKIQSRRDCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8-4-5-11(10(13)6-8)15-9(2)7-12(16)14-3/h4-6,9,15H,7H2,1-3H3,(H,14,16).
What are the key properties of 3-(2-chloro-4-methylanilino)-N-methylbutanamide?
3-(2-chloro-4-methylanilino)-N-methylbutanamide has a molecular weight of 240.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylanilino)-N-methylbutanamide is sourced from PubChem (CID 115929890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).