N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide

C12H16ClNO — CID 114299454

IUPACN-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCl)c1C
InChIInChI=1S/C12H16ClNO/c1-8-5-4-6-11(10(8)3)12(15)14-9(2)7-13/h4-6,9H,7H2,1-3H3,(H,14,15)
InChIKeyKBUOAFPLWWOMKS-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.66
Rot. Bonds3

About N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide

N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide (PubChem CID 114299454) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
PubChem CID114299454
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCl)c1C
InChIInChI=1S/C12H16ClNO/c1-8-5-4-6-11(10(8)3)12(15)14-9(2)7-13/h4-6,9H,7H2,1-3H3,(H,14,15)
InChIKeyKBUOAFPLWWOMKS-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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

2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
N-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-(1-chloropropan-2-yl)-2,3-difluorobenzamide
CID 114299570
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
CID 76934608
N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium
CID 159563053
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dimethylbenzamide
CID 8751575
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435
N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941
N-(1-chloropropan-2-yl)-2-methylsulfanylbenzamide
CID 114299364
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide (CID 114299454) is N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide is Cc1cccc(C(=O)NC(C)CCl)c1C.
What is the InChIKey of N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide?
The InChIKey is KBUOAFPLWWOMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-5-4-6-11(10(8)3)12(15)14-9(2)7-13/h4-6,9H,7H2,1-3H3,(H,14,15).
What are the key properties of N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide?
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide has a molecular weight of 225.72 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide is sourced from PubChem (CID 114299454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).