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'}

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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).