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

C13H22ClNO — CID 171241360

IUPAC4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
SMILESCc1cc([C@@H](N)C(C)(C)C)cc(C)c1O.Cl
InChIInChI=1S/C13H21NO.ClH/c1-8-6-10(7-9(2)11(8)15)12(14)13(3,4)5;/h6-7,12,15H,14H2,1-5H3;1H/t12-;/m1./s1
InChIKeyPFHPSBMPOKLOCU-UTONKHPSSA-N
MW243.78 g/mol
LogP3.48
Rot. Bonds1

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

4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride (PubChem CID 171241360) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
PubChem CID171241360
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
SMILESCc1cc([C@@H](N)C(C)(C)C)cc(C)c1O.Cl
InChIInChI=1S/C13H21NO.ClH/c1-8-6-10(7-9(2)11(8)15)12(14)13(3,4)5;/h6-7,12,15H,14H2,1-5H3;1H/t12-;/m1./s1
InChIKeyPFHPSBMPOKLOCU-UTONKHPSSA-N
XLogP3.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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-hydroxy-2,2-dimethylpropyl]-2,6-dimethylphenol
CID 131427430
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-diiodophenol;hydrochloride
CID 171244914
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
4-(1-amino-2,2-dimethylpropyl)-2,6-difluorophenol
CID 130042032
4-(2-amino-1-hydroxy-2-methylpropyl)-2,6-dimethylphenol
CID 66037162
4-[1-(4-hydroxy-3,5-dimethylphenyl)-2,2-dimethylpropyl]-2,6-dimethylphenol;N-methylmethanamine
CID 23282271
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
CID 130606712
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
CID 131404150
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
CID 171224632
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride (CID 171241360) is 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride is Cc1cc([C@@H](N)C(C)(C)C)cc(C)c1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride?
The InChIKey is PFHPSBMPOKLOCU-UTONKHPSSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-8-6-10(7-9(2)11(8)15)12(14)13(3,4)5;/h6-7,12,15H,14H2,1-5H3;1H/t12-;/m1./s1.
What are the key properties of 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride?
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride is sourced from PubChem (CID 171241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).