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

C7H16Cl2N2 — CID 13074403

IUPACN',N'-bis(2-chloroethyl)propane-1,3-diamine
SMILESNCCCN(CCCl)CCCl
InChIInChI=1S/C7H16Cl2N2/c8-2-6-11(7-3-9)5-1-4-10/h1-7,10H2
InChIKeyVNLBJVAXEOFTRX-UHFFFAOYSA-N
MW199.12 g/mol
LogP1.11
Rot. Bonds7

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

N',N'-bis(2-chloroethyl)propane-1,3-diamine (PubChem CID 13074403) has the molecular formula C7H16Cl2N2 and a molecular weight of 199.12 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)propane-1,3-diamine
PubChem CID13074403
Molecular FormulaC7H16Cl2N2
Molecular Weight199.12 g/mol
Exact Mass198.07
IUPAC NameN',N'-bis(2-chloroethyl)propane-1,3-diamine
SMILESNCCCN(CCCl)CCCl
InChIInChI=1S/C7H16Cl2N2/c8-2-6-11(7-3-9)5-1-4-10/h1-7,10H2
InChIKeyVNLBJVAXEOFTRX-UHFFFAOYSA-N
XLogP1.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 51.11
H-Bond Donors ≤ 51
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)propane-1,3-diamine?
The IUPAC name of N',N'-bis(2-chloroethyl)propane-1,3-diamine (CID 13074403) is N',N'-bis(2-chloroethyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-bis(2-chloroethyl)propane-1,3-diamine?
The canonical SMILES for N',N'-bis(2-chloroethyl)propane-1,3-diamine is NCCCN(CCCl)CCCl.
What is the InChIKey of N',N'-bis(2-chloroethyl)propane-1,3-diamine?
The InChIKey is VNLBJVAXEOFTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16Cl2N2/c8-2-6-11(7-3-9)5-1-4-10/h1-7,10H2.
What are the key properties of N',N'-bis(2-chloroethyl)propane-1,3-diamine?
N',N'-bis(2-chloroethyl)propane-1,3-diamine has a molecular weight of 199.12 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)propane-1,3-diamine is sourced from PubChem (CID 13074403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).