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

C9H20Cl2N2 — CID 3025321

IUPACN,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine
SMILESCN(CCCl)CCCN(C)CCCl
InChIInChI=1S/C9H20Cl2N2/c1-12(8-4-10)6-3-7-13(2)9-5-11/h3-9H2,1-2H3
InChIKeyDGZBGPQUUHWNRR-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.72
Rot. Bonds8

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

N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine (PubChem CID 3025321) has the molecular formula C9H20Cl2N2 and a molecular weight of 227.18 g/mol. Its IUPAC name is N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine
PubChem CID3025321
Molecular FormulaC9H20Cl2N2
Molecular Weight227.18 g/mol
Exact Mass226.10
IUPAC NameN,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine
SMILESCN(CCCl)CCCN(C)CCCl
InChIInChI=1S/C9H20Cl2N2/c1-12(8-4-10)6-3-7-13(2)9-5-11/h3-9H2,1-2H3
InChIKeyDGZBGPQUUHWNRR-UHFFFAOYSA-N
XLogP1.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.72
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'-dimethylpropane-1,3-diamine?
The IUPAC name of N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine (CID 3025321) is N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine is CN(CCCl)CCCN(C)CCCl.
What is the InChIKey of N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is DGZBGPQUUHWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20Cl2N2/c1-12(8-4-10)6-3-7-13(2)9-5-11/h3-9H2,1-2H3.
What are the key properties of N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine?
N,N'-bis(2-chloroethyl)-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 227.18 g/mol, XLogP of 1.72, 8 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3025321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).