N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride

C20H28Cl4N2 — CID 138396514

IUPACN',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H26Cl2N2.2ClH/c21-11-13-23(14-12-22)15-16-24(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20;;/h1-10H,11-18H2;2*1H
InChIKeyGHNNPZRVDMSHQT-UHFFFAOYSA-N
MW438.27 g/mol
LogP5.31
Rot. Bonds11

About N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride

N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 138396514) has the molecular formula C20H28Cl4N2 and a molecular weight of 438.27 g/mol. Its IUPAC name is N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
PubChem CID138396514
Molecular FormulaC20H28Cl4N2
Molecular Weight438.27 g/mol
Exact Mass436.10
IUPAC NameN',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H26Cl2N2.2ClH/c21-11-13-23(14-12-22)15-16-24(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20;;/h1-10H,11-18H2;2*1H
InChIKeyGHNNPZRVDMSHQT-UHFFFAOYSA-N
XLogP5.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)hexane-1,6-diamine;hydrochloride
CID 54598955
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943
N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63388974
N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride
CID 22335194
(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine
CID 107900965
N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride
CID 3053599
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209

Frequently Asked Questions

What is the IUPAC name of N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride (CID 138396514) is N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride is Cl.Cl.ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is GHNNPZRVDMSHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2.2ClH/c21-11-13-23(14-12-22)15-16-24(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20;;/h1-10H,11-18H2;2*1H.
What are the key properties of N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride?
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 438.27 g/mol, XLogP of 5.31, 11 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)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 138396514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).