N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine

C16H18Cl2N2 — CID 70963511

IUPACN-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
SMILESClc1ccc(NCCCNCc2ccccc2)cc1Cl
InChIInChI=1S/C16H18Cl2N2/c17-15-8-7-14(11-16(15)18)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19-20H,4,9-10,12H2
InChIKeyFTMLJJFXEIKOGV-UHFFFAOYSA-N
MW309.24 g/mol
LogP4.59
Rot. Bonds7

About N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine

N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine (PubChem CID 70963511) has the molecular formula C16H18Cl2N2 and a molecular weight of 309.24 g/mol. Its IUPAC name is N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
PubChem CID70963511
Molecular FormulaC16H18Cl2N2
Molecular Weight309.24 g/mol
Exact Mass308.08
IUPAC NameN-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
SMILESClc1ccc(NCCCNCc2ccccc2)cc1Cl
InChIInChI=1S/C16H18Cl2N2/c17-15-8-7-14(11-16(15)18)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19-20H,4,9-10,12H2
InChIKeyFTMLJJFXEIKOGV-UHFFFAOYSA-N
XLogP4.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-N'-(3,4-dichlorophenyl)propane-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

Related Compounds

N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 54807261
3,4-dichloro-N-(3-fluoropropyl)aniline
CID 81106053
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N'-(2-chlorophenyl)-N-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 54806440
6-(3,4-dichloroanilino)hexan-1-ol
CID 103801947
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
5-(benzylamino)-2-chlorophenol
CID 68679266
5-(benzylamino)-2-chlorobenzenethiol
CID 4713024
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine?
The IUPAC name of N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine (CID 70963511) is N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine.
What is the SMILES notation for N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine?
The canonical SMILES for N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine is Clc1ccc(NCCCNCc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine?
The InChIKey is FTMLJJFXEIKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2/c17-15-8-7-14(11-16(15)18)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19-20H,4,9-10,12H2.
What are the key properties of N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine?
N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine has a molecular weight of 309.24 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine is sourced from PubChem (CID 70963511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).