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

C8H12ClN3 — CID 66516677

IUPAC(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](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/t8-/m1/s1
InChIKeyHRIMLBOBOYFRSS-MRVPVSSYSA-N
MW185.66 g/mol
LogP0.88
Rot. Bonds2

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

(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine (PubChem CID 66516677) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
PubChem CID66516677
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](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/t8-/m1/s1
InChIKeyHRIMLBOBOYFRSS-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine (CID 66516677) is (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine is NC[C@@H](N)c1ccc(Cl)c(N)c1.
What is the InChIKey of (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
The InChIKey is HRIMLBOBOYFRSS-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine?
(1S)-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 (1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).