N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide

C17H19ClN2O — CID 114304830

IUPACN-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H19ClN2O/c1-12(18)15-6-4-5-7-16(15)19-17(21)13-8-10-14(11-9-13)20(2)3/h4-12H,1-3H3,(H,19,21)
InChIKeyKHLBCYYACQISCG-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.30
Rot. Bonds4

About N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide

N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide (PubChem CID 114304830) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide
PubChem CID114304830
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC NameN-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H19ClN2O/c1-12(18)15-6-4-5-7-16(15)19-17(21)13-8-10-14(11-9-13)20(2)3/h4-12H,1-3H3,(H,19,21)
InChIKeyKHLBCYYACQISCG-UHFFFAOYSA-N
XLogP4.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-chloroethyl)phenyl]-3-hydroxy-4-methylbenzamide
CID 114304843
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
4-(dimethylamino)-N-[2-(hydroxymethyl)phenyl]benzamide
CID 60653502
3-chloro-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 82879237
3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 107956691
4-(methylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 62185459
N-(2-propan-2-ylphenyl)benzamide
CID 723391
1-N-[4-(dimethylamino)phenyl]-4-N-(2-ethylphenyl)benzene-1,4-dicarboxamide
CID 109049739
N-[2-(1-chloroethyl)phenyl]-3-methoxybenzamide
CID 114304807
4-[benzenesulfonyl(methyl)amino]-N-(2-propan-2-ylphenyl)benzamide
CID 126140576
N-[2-(1-chloroethyl)phenyl]-4-fluoro-3-methoxybenzamide
CID 114304802
4-(dimethylamino)-N-[2-(4-methylanilino)phenyl]benzamide
CID 108745006

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide (CID 114304830) is N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide is CC(Cl)c1ccccc1NC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide?
The InChIKey is KHLBCYYACQISCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-12(18)15-6-4-5-7-16(15)19-17(21)13-8-10-14(11-9-13)20(2)3/h4-12H,1-3H3,(H,19,21).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide?
N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide has a molecular weight of 302.81 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 114304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).