3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide

C14H21ClN2O — CID 54875070

IUPAC3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)CCCl
InChIInChI=1S/C14H21ClN2O/c1-4-17(14(18)9-10-15)11-12-5-7-13(8-6-12)16(2)3/h5-8H,4,9-11H2,1-3H3
InChIKeyCKPIMDKBYAYLBL-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.73
Rot. Bonds6

About 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide

3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide (PubChem CID 54875070) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
PubChem CID54875070
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)CCCl
InChIInChI=1S/C14H21ClN2O/c1-4-17(14(18)9-10-15)11-12-5-7-13(8-6-12)16(2)3/h5-8H,4,9-11H2,1-3H3
InChIKeyCKPIMDKBYAYLBL-UHFFFAOYSA-N
XLogP2.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-hydroxypentanamide
CID 79191359
3-(cyclopropylamino)-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 60938684
N-benzyl-5-chloro-N-ethylpentanamide
CID 28727812
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 60682717
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134009796
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54995849
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
3-amino-N-[(4-chlorophenyl)methyl]-N-ethylpropanamide
CID 92931902
3-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 62669455
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylbutanamide
CID 79805312
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
CID 66567846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
The IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide (CID 54875070) is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide.
What is the SMILES notation for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
The canonical SMILES for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide is CCN(Cc1ccc(N(C)C)cc1)C(=O)CCCl.
What is the InChIKey of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
The InChIKey is CKPIMDKBYAYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-4-17(14(18)9-10-15)11-12-5-7-13(8-6-12)16(2)3/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide has a molecular weight of 268.79 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide is sourced from PubChem (CID 54875070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).