2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide

C13H19ClN2O — CID 2226668

IUPAC2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCN(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-10-5-6-11(12(14)9-10)13(17)15-7-4-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyUADCRLBPWDAZSC-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.33
Rot. Bonds5

About 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide

2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide (PubChem CID 2226668) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide
PubChem CID2226668
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCN(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-10-5-6-11(12(14)9-10)13(17)15-7-4-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyUADCRLBPWDAZSC-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide (CID 2226668) is 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCN(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide?
The InChIKey is UADCRLBPWDAZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10-5-6-11(12(14)9-10)13(17)15-7-4-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,17).
What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide?
2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide has a molecular weight of 254.76 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylamino)propyl]-4-methylbenzamide is sourced from PubChem (CID 2226668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).