N-(3-chlorobutan-2-yl)-4-methylbenzamide

C12H16ClNO — CID 130948827

IUPACN-(3-chlorobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C(C)Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-8-4-6-11(7-5-8)12(15)14-10(3)9(2)13/h4-7,9-10H,1-3H3,(H,14,15)
InChIKeySNNNJAXMBRLYBO-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.74
Rot. Bonds3

About N-(3-chlorobutan-2-yl)-4-methylbenzamide

N-(3-chlorobutan-2-yl)-4-methylbenzamide (PubChem CID 130948827) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-(3-chlorobutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-chlorobutan-2-yl)-4-methylbenzamide
PubChem CID130948827
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-(3-chlorobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C(C)Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-8-4-6-11(7-5-8)12(15)14-10(3)9(2)13/h4-7,9-10H,1-3H3,(H,14,15)
InChIKeySNNNJAXMBRLYBO-UHFFFAOYSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.74
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

4-bromo-N-(3-chlorobutan-2-yl)benzamide
CID 131162953
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
4-acetyl-N-(3-methylbutan-2-yl)benzamide
CID 18712014
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
4-methyl-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 836976
N-[1-chloro-2-(4-chlorophenyl)-2-oxoethyl]-4-methylbenzamide
CID 23583750
N-[(1S)-1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-methylbenzamide
CID 27349912
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-(4-bromobutan-2-yl)-4-methylbenzamide
CID 83180516

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutan-2-yl)-4-methylbenzamide?
The IUPAC name of N-(3-chlorobutan-2-yl)-4-methylbenzamide (CID 130948827) is N-(3-chlorobutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(3-chlorobutan-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(3-chlorobutan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)C(C)Cl)cc1.
What is the InChIKey of N-(3-chlorobutan-2-yl)-4-methylbenzamide?
The InChIKey is SNNNJAXMBRLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-4-6-11(7-5-8)12(15)14-10(3)9(2)13/h4-7,9-10H,1-3H3,(H,14,15).
What are the key properties of N-(3-chlorobutan-2-yl)-4-methylbenzamide?
N-(3-chlorobutan-2-yl)-4-methylbenzamide has a molecular weight of 225.72 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 130948827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).