4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride

C13H22ClNO — CID 171224632

IUPAC4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
SMILESCc1cc([C@@H](N)CC(C)C)cc(C)c1O.Cl
InChIInChI=1S/C13H21NO.ClH/c1-8(2)5-12(14)11-6-9(3)13(15)10(4)7-11;/h6-8,12,15H,5,14H2,1-4H3;1H/t12-;/m0./s1
InChIKeyBZCBRKUGUOAUOD-YDALLXLXSA-N
MW243.78 g/mol
LogP3.48
Rot. Bonds3

About 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride

4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride (PubChem CID 171224632) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
PubChem CID171224632
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
SMILESCc1cc([C@@H](N)CC(C)C)cc(C)c1O.Cl
InChIInChI=1S/C13H21NO.ClH/c1-8(2)5-12(14)11-6-9(3)13(15)10(4)7-11;/h6-8,12,15H,5,14H2,1-4H3;1H/t12-;/m0./s1
InChIKeyBZCBRKUGUOAUOD-YDALLXLXSA-N
XLogP3.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-3,3-difluoropropyl]-2,6-dimethylphenol
CID 131374162
(1R)-1-(4-methoxy-3,5-dimethylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171211631
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
4-[(1S)-1-amino-3-methylbutyl]-2,6-dibromophenol
CID 131413389
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
CID 171225399
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
CID 171241360
4-[(1R)-1-amino-3-methylbutyl]phenol
CID 130812675
(1R)-1-(3,5-dichlorophenyl)-3-methylbutan-1-amine
CID 130902077
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride (CID 171224632) is 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride is Cc1cc([C@@H](N)CC(C)C)cc(C)c1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride?
The InChIKey is BZCBRKUGUOAUOD-YDALLXLXSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-8(2)5-12(14)11-6-9(3)13(15)10(4)7-11;/h6-8,12,15H,5,14H2,1-4H3;1H/t12-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride?
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride is sourced from PubChem (CID 171224632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).