N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride

C24H35Cl3N2 — CID 54598955

IUPACN,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
SMILESCl.ClCCN(CCCCCCN(CCCl)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H34Cl2N2.ClH/c25-15-19-27(21-23-11-5-3-6-12-23)17-9-1-2-10-18-28(20-16-26)22-24-13-7-4-8-14-24;/h3-8,11-14H,1-2,9-10,15-22H2;1H
InChIKeyMEXSZENYCZLCCO-UHFFFAOYSA-N
MW457.92 g/mol
LogP6.45
Rot. Bonds15

About N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride

N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride (PubChem CID 54598955) has the molecular formula C24H35Cl3N2 and a molecular weight of 457.92 g/mol. Its IUPAC name is N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
PubChem CID54598955
Molecular FormulaC24H35Cl3N2
Molecular Weight457.92 g/mol
Exact Mass456.19
IUPAC NameN,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
SMILESCl.ClCCN(CCCCCCN(CCCl)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H34Cl2N2.ClH/c25-15-19-27(21-23-11-5-3-6-12-23)17-9-1-2-10-18-28(20-16-26)22-24-13-7-4-8-14-24;/h3-8,11-14H,1-2,9-10,15-22H2;1H
InChIKeyMEXSZENYCZLCCO-UHFFFAOYSA-N
XLogP6.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride 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-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
CID 65177773
N-benzyl-N-propylhexan-1-amine
CID 123983090
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride
CID 132930640
N,N-dibenzyldodecan-1-amine
CID 11508874
(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine
CID 107900965

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride?
The IUPAC name of N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride (CID 54598955) is N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride is Cl.ClCCN(CCCCCCN(CCCl)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride?
The InChIKey is MEXSZENYCZLCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N2.ClH/c25-15-19-27(21-23-11-5-3-6-12-23)17-9-1-2-10-18-28(20-16-26)22-24-13-7-4-8-14-24;/h3-8,11-14H,1-2,9-10,15-22H2;1H.
What are the key properties of N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride?
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride has a molecular weight of 457.92 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 54598955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).