N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide

C12H15ClN2O — CID 112729328

IUPACN-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C12H15ClN2O/c1-4-6-11(16)14-10-8-5-7-9(13)12(10)15(2)3/h4-8H,1-3H3,(H,14,16)
InChIKeyIULHEJVNDXHFTO-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.92
Rot. Bonds3

About N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide

N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide (PubChem CID 112729328) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
PubChem CID112729328
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC NameN-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C12H15ClN2O/c1-4-6-11(16)14-10-8-5-7-9(13)12(10)15(2)3/h4-8H,1-3H3,(H,14,16)
InChIKeyIULHEJVNDXHFTO-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-chloro-2-(dimethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46485503
2-bromo-N-[3-chloro-2-(dimethylamino)phenyl]-2-methylpropanamide
CID 114327743
N-[3-chloro-2-(dimethylamino)phenyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 55972471
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
CID 60940353
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
N-[3-chloro-2-(dimethylamino)phenyl]-2-methoxy-2-methylpropanamide
CID 103028921
N-[3-chloro-2-(dimethylamino)phenyl]-5-methylthiophene-2-carboxamide
CID 46485504
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxyethyl)urea
CID 110894267
(2R)-2-amino-N-[3-chloro-2-(dimethylamino)phenyl]pentanamide
CID 103813583
2-[[3-chloro-2-(dimethylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868200
3,5-dibromo-N-[3-chloro-2-(dimethylamino)phenyl]benzamide
CID 107980200
N-[3-chloro-2-(dimethylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60853978

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide?
The IUPAC name of N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide (CID 112729328) is N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide.
What is the SMILES notation for N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide?
The canonical SMILES for N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide is CC=CC(=O)Nc1cccc(Cl)c1N(C)C.
What is the InChIKey of N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide?
The InChIKey is IULHEJVNDXHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-4-6-11(16)14-10-8-5-7-9(13)12(10)15(2)3/h4-8H,1-3H3,(H,14,16).
What are the key properties of N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide?
N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide has a molecular weight of 238.72 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide is sourced from PubChem (CID 112729328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).