N'-(2-chloroethyl)-N'-methylethane-1,2-diamine

C5H13ClN2 — CID 16720081

IUPACN'-(2-chloroethyl)-N'-methylethane-1,2-diamine
SMILESCN(CCN)CCCl
InChIInChI=1S/C5H13ClN2/c1-8(4-2-6)5-3-7/h2-5,7H2,1H3
InChIKeyPUDQWGYONXLBQY-UHFFFAOYSA-N
MW136.63 g/mol
LogP0.12
Rot. Bonds4

About N'-(2-chloroethyl)-N'-methylethane-1,2-diamine

N'-(2-chloroethyl)-N'-methylethane-1,2-diamine (PubChem CID 16720081) has the molecular formula C5H13ClN2 and a molecular weight of 136.63 g/mol. Its IUPAC name is N'-(2-chloroethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-chloroethyl)-N'-methylethane-1,2-diamine
PubChem CID16720081
Molecular FormulaC5H13ClN2
Molecular Weight136.63 g/mol
Exact Mass136.08
IUPAC NameN'-(2-chloroethyl)-N'-methylethane-1,2-diamine
SMILESCN(CCN)CCCl
InChIInChI=1S/C5H13ClN2/c1-8(4-2-6)5-3-7/h2-5,7H2,1H3
InChIKeyPUDQWGYONXLBQY-UHFFFAOYSA-N
XLogP0.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.63
LogP ≤ 50.12
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'-(2-chloroethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-(2-chloroethyl)-N'-methylethane-1,2-diamine (CID 16720081) is N'-(2-chloroethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-(2-chloroethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-(2-chloroethyl)-N'-methylethane-1,2-diamine is CN(CCN)CCCl.
What is the InChIKey of N'-(2-chloroethyl)-N'-methylethane-1,2-diamine?
The InChIKey is PUDQWGYONXLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13ClN2/c1-8(4-2-6)5-3-7/h2-5,7H2,1H3.
What are the key properties of N'-(2-chloroethyl)-N'-methylethane-1,2-diamine?
N'-(2-chloroethyl)-N'-methylethane-1,2-diamine has a molecular weight of 136.63 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloroethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 16720081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).