1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine

C9H14ClN3 — CID 82506047

IUPAC1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
SMILESCN(CCN)c1ccc(N)cc1Cl
InChIInChI=1S/C9H14ClN3/c1-13(5-4-11)9-3-2-7(12)6-8(9)10/h2-3,6H,4-5,11-12H2,1H3
InChIKeyXNLTXZQUKABHPJ-UHFFFAOYSA-N
MW199.69 g/mol
LogP1.32
Rot. Bonds3

About 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine

1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine (PubChem CID 82506047) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
PubChem CID82506047
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC Name1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
SMILESCN(CCN)c1ccc(N)cc1Cl
InChIInChI=1S/C9H14ClN3/c1-13(5-4-11)9-3-2-7(12)6-8(9)10/h2-3,6H,4-5,11-12H2,1H3
InChIKeyXNLTXZQUKABHPJ-UHFFFAOYSA-N
XLogP1.32
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine (CID 82506047) is 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine is CN(CCN)c1ccc(N)cc1Cl.
What is the InChIKey of 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine?
The InChIKey is XNLTXZQUKABHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-13(5-4-11)9-3-2-7(12)6-8(9)10/h2-3,6H,4-5,11-12H2,1H3.
What are the key properties of 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine?
1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine has a molecular weight of 199.69 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 82506047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).