(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride

C16H28ClNO — CID 171237125

IUPAC(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
SMILESCC(C)c1ccc([C@@H](O)C[C@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H27NO.ClH/c1-11(2)12-6-8-13(9-7-12)14(18)10-15(17)16(3,4)5;/h6-9,11,14-15,18H,10,17H2,1-5H3;1H/t14-,15-;/m0./s1
InChIKeyAATMQIFXHUHZMG-YYLIZZNMSA-N
MW285.86 g/mol
LogP4.03
Rot. Bonds4

About (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride

(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride (PubChem CID 171237125) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
PubChem CID171237125
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC Name(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
SMILESCC(C)c1ccc([C@@H](O)C[C@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H27NO.ClH/c1-11(2)12-6-8-13(9-7-12)14(18)10-15(17)16(3,4)5;/h6-9,11,14-15,18H,10,17H2,1-5H3;1H/t14-,15-;/m0./s1
InChIKeyAATMQIFXHUHZMG-YYLIZZNMSA-N
XLogP4.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237115
(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 171237726
(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
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride (CID 171237125) is (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride is CC(C)c1ccc([C@@H](O)C[C@H](N)C(C)(C)C)cc1.Cl.
What is the InChIKey of (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride?
The InChIKey is AATMQIFXHUHZMG-YYLIZZNMSA-N. The full InChI is InChI=1S/C16H27NO.ClH/c1-11(2)12-6-8-13(9-7-12)14(18)10-15(17)16(3,4)5;/h6-9,11,14-15,18H,10,17H2,1-5H3;1H/t14-,15-;/m0./s1.
What are the key properties of (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride?
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride has a molecular weight of 285.86 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride is sourced from PubChem (CID 171237125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).