N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide

C13H17ClN2O2 — CID 43699994

IUPACN-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)C(C)Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-8(2)12(17)15-10-5-4-6-11(7-10)16-13(18)9(3)14/h4-9H,1-3H3,(H,15,17)(H,16,18)
InChIKeyCKDOCHAXCVJJCO-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.85
Rot. Bonds4

About N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide

N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide (PubChem CID 43699994) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
PubChem CID43699994
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)C(C)Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-8(2)12(17)15-10-5-4-6-11(7-10)16-13(18)9(3)14/h4-9H,1-3H3,(H,15,17)(H,16,18)
InChIKeyCKDOCHAXCVJJCO-UHFFFAOYSA-N
XLogP2.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
N-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]-2-methylpropanamide;hydrochloride
CID 119281775
(2S)-2-chloro-N-(3-methoxyphenyl)propanamide
CID 6591303
2-ethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 21430939
3-(2-chloropropanoylamino)-N-methylbenzamide
CID 43244627
2,2-dichloro-N-[3-[(2,2-dichloroacetyl)amino]phenyl]acetamide
CID 840731
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
3,5-dichloro-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189296
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide (CID 43699994) is N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(NC(=O)C(C)Cl)c1.
What is the InChIKey of N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide?
The InChIKey is CKDOCHAXCVJJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8(2)12(17)15-10-5-4-6-11(7-10)16-13(18)9(3)14/h4-9H,1-3H3,(H,15,17)(H,16,18).
What are the key properties of N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide?
N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide has a molecular weight of 268.74 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 43699994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).