(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride

C13H21Cl2NO — CID 171236839

IUPAC(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@@H](O)c1ccccc1Cl.Cl
InChIInChI=1S/C13H20ClNO.ClH/c1-13(2,3)12(15)8-11(16)9-6-4-5-7-10(9)14;/h4-7,11-12,16H,8,15H2,1-3H3;1H/t11-,12+;/m1./s1
InChIKeySPOHNERFNKMYMH-LYCTWNKOSA-N
MW278.22 g/mol
LogP3.56
Rot. Bonds3

About (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride

(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride (PubChem CID 171236839) has the molecular formula C13H21Cl2NO and a molecular weight of 278.22 g/mol. Its IUPAC name is (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
PubChem CID171236839
Molecular FormulaC13H21Cl2NO
Molecular Weight278.22 g/mol
Exact Mass277.10
IUPAC Name(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@@H](O)c1ccccc1Cl.Cl
InChIInChI=1S/C13H20ClNO.ClH/c1-13(2,3)12(15)8-11(16)9-6-4-5-7-10(9)14;/h4-7,11-12,16H,8,15H2,1-3H3;1H/t11-,12+;/m1./s1
InChIKeySPOHNERFNKMYMH-LYCTWNKOSA-N
XLogP3.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237008
(1S,3R)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237314
(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237631
(1S,3S)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237018
(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237034
(1R,3R)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237646
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
(1R)-2-amino-1-(2-chlorophenyl)ethanol;hydrochloride
CID 70700860

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The IUPAC name of (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride (CID 171236839) is (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The canonical SMILES for (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride is CC(C)(C)[C@@H](N)C[C@@H](O)c1ccccc1Cl.Cl.
What is the InChIKey of (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The InChIKey is SPOHNERFNKMYMH-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H20ClNO.ClH/c1-13(2,3)12(15)8-11(16)9-6-4-5-7-10(9)14;/h4-7,11-12,16H,8,15H2,1-3H3;1H/t11-,12+;/m1./s1.
What are the key properties of (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride has a molecular weight of 278.22 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride is sourced from PubChem (CID 171236839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).