1-(3-amino-4-chlorophenyl)ethane-1,2-diamine

C8H12ClN3 — CID 77130858

IUPAC1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1ccc(Cl)c(N)c1
InChIInChI=1S/C8H12ClN3/c9-6-2-1-5(3-7(6)11)8(12)4-10/h1-3,8H,4,10-12H2
InChIKeyHRIMLBOBOYFRSS-UHFFFAOYSA-N
MW185.66 g/mol
LogP0.88
Rot. Bonds2

About 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine

1-(3-amino-4-chlorophenyl)ethane-1,2-diamine (PubChem CID 77130858) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
PubChem CID77130858
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1ccc(Cl)c(N)c1
InChIInChI=1S/C8H12ClN3/c9-6-2-1-5(3-7(6)11)8(12)4-10/h1-3,8H,4,10-12H2
InChIKeyHRIMLBOBOYFRSS-UHFFFAOYSA-N
XLogP0.88
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
CID 66516677
(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
CID 66516675
5-(1-aminopropyl)-2-chloroaniline
CID 67750170
(1R)-1-(4-bromo-3-chlorophenyl)ethane-1,2-diamine
CID 130673316
5-(1-aminopropan-2-yl)-2-chloroaniline
CID 84659886
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
CID 130674111
5-(1-amino-2,2-dimethylpropyl)-2-chloroaniline
CID 130042351
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
(1R)-1-(5-amino-6-chloro-3-pyridinyl)ethane-1,2-diamine
CID 131097721
2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
CID 66516116
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine (CID 77130858) is 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine is NCC(N)c1ccc(Cl)c(N)c1.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
The InChIKey is HRIMLBOBOYFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c9-6-2-1-5(3-7(6)11)8(12)4-10/h1-3,8H,4,10-12H2.
What are the key properties of 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
1-(3-amino-4-chlorophenyl)ethane-1,2-diamine has a molecular weight of 185.66 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 77130858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).