(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine

C8H9Cl3N2 — CID 130714145

IUPAC(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
SMILESNC[C@H](N)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H9Cl3N2/c9-4-1-2-5(10)8(11)7(4)6(13)3-12/h1-2,6H,3,12-13H2/t6-/m0/s1
InChIKeySHSOPKXVNJSBDX-LURJTMIESA-N
MW239.53 g/mol
LogP2.61
Rot. Bonds2

About (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine

(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine (PubChem CID 130714145) has the molecular formula C8H9Cl3N2 and a molecular weight of 239.53 g/mol. Its IUPAC name is (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
PubChem CID130714145
Molecular FormulaC8H9Cl3N2
Molecular Weight239.53 g/mol
Exact Mass237.98
IUPAC Name(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
SMILESNC[C@H](N)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H9Cl3N2/c9-4-1-2-5(10)8(11)7(4)6(13)3-12/h1-2,6H,3,12-13H2/t6-/m0/s1
InChIKeySHSOPKXVNJSBDX-LURJTMIESA-N
XLogP2.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
CID 171217423
3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 170874474
(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
CID 171232410
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
CID 55277698
(1S)-1-(2-bromo-6-chlorophenyl)ethane-1,2-diamine
CID 131086535
(1R)-1-(3,4-dichloro-2-ethylphenyl)ethane-1,2-diamine
CID 130750002
3,5-dichloro-4-(1,2-diaminoethyl)phenol
CID 10100975
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine?
The IUPAC name of (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine (CID 130714145) is (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine is NC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine?
The InChIKey is SHSOPKXVNJSBDX-LURJTMIESA-N. The full InChI is InChI=1S/C8H9Cl3N2/c9-4-1-2-5(10)8(11)7(4)6(13)3-12/h1-2,6H,3,12-13H2/t6-/m0/s1.
What are the key properties of (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine?
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine has a molecular weight of 239.53 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 130714145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).