N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine

C11H24Cl2N2 — CID 3022030

IUPACN',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CCCl)CCCl
InChIInChI=1S/C11H24Cl2N2/c1-3-14(4-2)8-5-9-15(10-6-12)11-7-13/h3-11H2,1-2H3
InChIKeyYJDHKTCKUNTXPO-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.50
Rot. Bonds10

About N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine

N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine (PubChem CID 3022030) has the molecular formula C11H24Cl2N2 and a molecular weight of 255.23 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine
PubChem CID3022030
Molecular FormulaC11H24Cl2N2
Molecular Weight255.23 g/mol
Exact Mass254.13
IUPAC NameN',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CCCl)CCCl
InChIInChI=1S/C11H24Cl2N2/c1-3-14(4-2)8-5-9-15(10-6-12)11-7-13/h3-11H2,1-2H3
InChIKeyYJDHKTCKUNTXPO-UHFFFAOYSA-N
XLogP2.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-bis(2-chloroethyl)-N,N-diethylpropane-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

2-chloro-N,N-diethylethanamine;hypochlorous acid
CID 19898497
N'-(5-chloropentyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102996112
N-(2-chloroethyl)-N-ethylhexadecan-1-amine
CID 88604159
N-(2-chloroethyl)-N-ethylheptan-1-amine
CID 63386883
5-chloro-N,N-diethylpentan-1-amine;hydrochloride
CID 86222829
N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride
CID 23513817
2-chloro-N,N-diethylethanamine;methylsulfinylmethane
CID 159764523
N-butyl-N-(2-chloroethyl)heptan-1-amine
CID 63389515
N-(2-chloroethyl)-N-ethyl-4-methylpentan-1-amine
CID 83169075
N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518358
N-(2-chloroethyl)-N-propyloctan-1-amine
CID 63387003
N',N'-dibutyl-N,N-diethylethane-1,2-diamine
CID 91548124

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine?
The IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine (CID 3022030) is N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine.
What is the SMILES notation for N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine?
The canonical SMILES for N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine is CCN(CC)CCCN(CCCl)CCCl.
What is the InChIKey of N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine?
The InChIKey is YJDHKTCKUNTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24Cl2N2/c1-3-14(4-2)8-5-9-15(10-6-12)11-7-13/h3-11H2,1-2H3.
What are the key properties of N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine?
N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine has a molecular weight of 255.23 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine is sourced from PubChem (CID 3022030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).