3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide

C13H19ClN2O — CID 62727196

IUPAC3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
SMILESCC(CCl)C(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C13H19ClN2O/c1-10(8-14)13(17)15-12-6-4-5-11(7-12)9-16(2)3/h4-7,10H,8-9H2,1-3H3,(H,15,17)
InChIKeyDDANCFPRCLVWPR-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.56
Rot. Bonds5

About 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide

3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide (PubChem CID 62727196) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
PubChem CID62727196
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
SMILESCC(CCl)C(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C13H19ClN2O/c1-10(8-14)13(17)15-12-6-4-5-11(7-12)9-16(2)3/h4-7,10H,8-9H2,1-3H3,(H,15,17)
InChIKeyDDANCFPRCLVWPR-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.56
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

(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134
N-(3-acetamidophenyl)-3-chloro-2-methylpropanamide
CID 62728455
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 43704239
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
N-[3-[(dimethylamino)methyl]phenyl]-3-methyl-2-phenylpentanamide
CID 78862850
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
N-[3-(carbamoylamino)phenyl]-3-chloro-2-methylpropanamide
CID 55110387
5-chloro-N-[3-[(dimethylamino)methyl]phenyl]pentanamide
CID 43697963
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
CID 119853186
1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111115089

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide?
The IUPAC name of 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide (CID 62727196) is 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide is CC(CCl)C(=O)Nc1cccc(CN(C)C)c1.
What is the InChIKey of 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide?
The InChIKey is DDANCFPRCLVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(8-14)13(17)15-12-6-4-5-11(7-12)9-16(2)3/h4-7,10H,8-9H2,1-3H3,(H,15,17).
What are the key properties of 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide?
3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide has a molecular weight of 254.76 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 62727196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).