(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol

C11H14Cl3NO — CID 171270454

IUPAC(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl3NO/c1-2-3-8(16)11(15)9-6(12)4-5-7(13)10(9)14/h4-5,8,11,16H,2-3,15H2,1H3/t8-,11-/m1/s1
InChIKeyBMHHSRFUJLBLGZ-LDYMZIIASA-N
MW282.60 g/mol
LogP3.81
Rot. Bonds4

About (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol

(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol (PubChem CID 171270454) has the molecular formula C11H14Cl3NO and a molecular weight of 282.60 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
PubChem CID171270454
Molecular FormulaC11H14Cl3NO
Molecular Weight282.60 g/mol
Exact Mass281.01
IUPAC Name(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H14Cl3NO/c1-2-3-8(16)11(15)9-6(12)4-5-7(13)10(9)14/h4-5,8,11,16H,2-3,15H2,1H3/t8-,11-/m1/s1
InChIKeyBMHHSRFUJLBLGZ-LDYMZIIASA-N
XLogP3.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 53.81
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,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
CID 171161505
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171264774
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171270448
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol
CID 171265211
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171265212
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171263824
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol (CID 171270454) is (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol is CCC[C@@H](O)[C@@H](N)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol?
The InChIKey is BMHHSRFUJLBLGZ-LDYMZIIASA-N. The full InChI is InChI=1S/C11H14Cl3NO/c1-2-3-8(16)11(15)9-6(12)4-5-7(13)10(9)14/h4-5,8,11,16H,2-3,15H2,1H3/t8-,11-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol?
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol has a molecular weight of 282.60 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol is sourced from PubChem (CID 171270454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).