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

C8H12ClN3 — CID 66516675

IUPAC(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(N)c(Cl)c1
InChIInChI=1S/C8H12ClN3/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8H,4,10-12H2/t8-/m1/s1
InChIKeyRYSSRGWKVHWWFF-MRVPVSSYSA-N
MW185.66 g/mol
LogP0.88
Rot. Bonds2

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

(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine (PubChem CID 66516675) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
PubChem CID66516675
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(N)c(Cl)c1
InChIInChI=1S/C8H12ClN3/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8H,4,10-12H2/t8-/m1/s1
InChIKeyRYSSRGWKVHWWFF-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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Related Compounds

(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
CID 66516677
1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
CID 77130858
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(1R)-1-(4-bromo-3-chlorophenyl)ethane-1,2-diamine
CID 130673316
(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
CID 130674111
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
4-(1-amino-2-methylpropyl)-2-chloroaniline
CID 55271979
2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
CID 66516116
1-(4-amino-3-chlorophenyl)ethanol
CID 126971129
2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
1-(3-chloro-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894576

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine (CID 66516675) is (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine is NC[C@@H](N)c1ccc(N)c(Cl)c1.
What is the InChIKey of (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine?
The InChIKey is RYSSRGWKVHWWFF-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12ClN3/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8H,4,10-12H2/t8-/m1/s1.
What are the key properties of (1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine?
(1S)-1-(4-amino-3-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-(4-amino-3-chlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66516675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).