3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride

C13H22ClNO2 — CID 171237097

IUPAC3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1cccc(O)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-13(2,3)12(14)8-11(16)9-5-4-6-10(15)7-9;/h4-7,11-12,15-16H,8,14H2,1-3H3;1H/t11-,12-;/m0./s1
InChIKeyFVYIQIUPVMGQPM-FXMYHANSSA-N
MW259.78 g/mol
LogP2.61
Rot. Bonds3

About 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride

3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride (PubChem CID 171237097) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
PubChem CID171237097
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1cccc(O)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-13(2,3)12(14)8-11(16)9-5-4-6-10(15)7-9;/h4-7,11-12,15-16H,8,14H2,1-3H3;1H/t11-,12-;/m0./s1
InChIKeyFVYIQIUPVMGQPM-FXMYHANSSA-N
XLogP2.61
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-amino-2,2-dimethylpropyl]phenol;hydrochloride
CID 171245723
(1R,3S)-3-amino-1-(3-hydroxyphenyl)butane-1,4-diol
CID 55263117
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
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171237395
4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
CID 171237120
(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
(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237115
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride?
The IUPAC name of 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride (CID 171237097) is 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride?
The canonical SMILES for 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride is CC(C)(C)[C@@H](N)C[C@H](O)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride?
The InChIKey is FVYIQIUPVMGQPM-FXMYHANSSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-13(2,3)12(14)8-11(16)9-5-4-6-10(15)7-9;/h4-7,11-12,15-16H,8,14H2,1-3H3;1H/t11-,12-;/m0./s1.
What are the key properties of 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride?
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride is sourced from PubChem (CID 171237097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).