N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine

C9H13ClN2 — CID 22612

IUPACN'-[(2-chlorophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccccc1Cl
InChIInChI=1S/C9H13ClN2/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,12H,5-7,11H2
InChIKeyWTGFJEQTHKHUID-UHFFFAOYSA-N
MW184.67 g/mol
LogP1.39
Rot. Bonds4

About N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine

N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 22612) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-chlorophenyl)methyl]ethane-1,2-diamine
PubChem CID22612
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC NameN'-[(2-chlorophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccccc1Cl
InChIInChI=1S/C9H13ClN2/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,12H,5-7,11H2
InChIKeyWTGFJEQTHKHUID-UHFFFAOYSA-N
XLogP1.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine (CID 22612) is N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine is NCCNCc1ccccc1Cl.
What is the InChIKey of N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is WTGFJEQTHKHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,12H,5-7,11H2.
What are the key properties of N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 184.67 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 22612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).