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

C14H23BrClNO2 — CID 171237077

IUPAC(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](O)C[C@H](N)C(C)(C)C)cc1Br.Cl
InChIInChI=1S/C14H22BrNO2.ClH/c1-14(2,3)13(16)8-11(17)9-5-6-12(18-4)10(15)7-9;/h5-7,11,13,17H,8,16H2,1-4H3;1H/t11-,13-;/m0./s1
InChIKeyRTWNOGRQWAFWOR-JZKFLRDJSA-N
MW352.70 g/mol
LogP3.68
Rot. Bonds4

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

(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride (PubChem CID 171237077) has the molecular formula C14H23BrClNO2 and a molecular weight of 352.70 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
PubChem CID171237077
Molecular FormulaC14H23BrClNO2
Molecular Weight352.70 g/mol
Exact Mass351.06
IUPAC Name(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](O)C[C@H](N)C(C)(C)C)cc1Br.Cl
InChIInChI=1S/C14H22BrNO2.ClH/c1-14(2,3)13(16)8-11(17)9-5-6-12(18-4)10(15)7-9;/h5-7,11,13,17H,8,16H2,1-4H3;1H/t11-,13-;/m0./s1
InChIKeyRTWNOGRQWAFWOR-JZKFLRDJSA-N
XLogP3.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
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-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237115
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 171237726
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 79135603

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride (CID 171237077) is (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride is COc1ccc([C@@H](O)C[C@H](N)C(C)(C)C)cc1Br.Cl.
What is the InChIKey of (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The InChIKey is RTWNOGRQWAFWOR-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H22BrNO2.ClH/c1-14(2,3)13(16)8-11(17)9-5-6-12(18-4)10(15)7-9;/h5-7,11,13,17H,8,16H2,1-4H3;1H/t11-,13-;/m0./s1.
What are the key properties of (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride has a molecular weight of 352.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride is sourced from PubChem (CID 171237077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).