N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine

C18H23ClN2 — CID 29048070

IUPACN'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H23ClN2/c1-21(15-17-6-3-2-4-7-17)13-5-12-20-14-16-8-10-18(19)11-9-16/h2-4,6-11,20H,5,12-15H2,1H3
InChIKeyFHDBCFMWQMCVRI-UHFFFAOYSA-N
MW302.85 g/mol
LogP3.95
Rot. Bonds8

About N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine

N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 29048070) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID29048070
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC NameN'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H23ClN2/c1-21(15-17-6-3-2-4-7-17)13-5-12-20-14-16-8-10-18(19)11-9-16/h2-4,6-11,20H,5,12-15H2,1H3
InChIKeyFHDBCFMWQMCVRI-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine (CID 29048070) is N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine is CN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is FHDBCFMWQMCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-21(15-17-6-3-2-4-7-17)13-5-12-20-14-16-8-10-18(19)11-9-16/h2-4,6-11,20H,5,12-15H2,1H3.
What are the key properties of N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine?
N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 302.85 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 29048070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).