(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride

C13H21BrClNO — CID 171237115

IUPAC(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C13H20BrNO.ClH/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9;/h4-7,11-12,16H,8,15H2,1-3H3;1H/t11-,12-;/m0./s1
InChIKeyWTUAFJQMIHYYOZ-FXMYHANSSA-N
MW322.67 g/mol
LogP3.67
Rot. Bonds3

About (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride

(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride (PubChem CID 171237115) has the molecular formula C13H21BrClNO and a molecular weight of 322.67 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
PubChem CID171237115
Molecular FormulaC13H21BrClNO
Molecular Weight322.67 g/mol
Exact Mass321.05
IUPAC Name(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C13H20BrNO.ClH/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9;/h4-7,11-12,16H,8,15H2,1-3H3;1H/t11-,12-;/m0./s1
InChIKeyWTUAFJQMIHYYOZ-FXMYHANSSA-N
XLogP3.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 171237726
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237440
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171237395
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride (CID 171237115) is (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride is CC(C)(C)[C@@H](N)C[C@H](O)c1ccc(Br)cc1.Cl.
What is the InChIKey of (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The InChIKey is WTUAFJQMIHYYOZ-FXMYHANSSA-N. The full InChI is InChI=1S/C13H20BrNO.ClH/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9;/h4-7,11-12,16H,8,15H2,1-3H3;1H/t11-,12-;/m0./s1.
What are the key properties of (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride has a molecular weight of 322.67 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride is sourced from PubChem (CID 171237115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).