3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride

C12H20ClNO — CID 171218072

IUPAC3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(O)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-9(2)6-7-12(13)10-4-3-5-11(14)8-10;/h3-5,8-9,12,14H,6-7,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyGVKOVCYRCDUYJZ-YDALLXLXSA-N
MW229.75 g/mol
LogP3.25
Rot. Bonds4

About 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride

3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride (PubChem CID 171218072) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
PubChem CID171218072
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(O)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-9(2)6-7-12(13)10-4-3-5-11(14)8-10;/h3-5,8-9,12,14H,6-7,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyGVKOVCYRCDUYJZ-YDALLXLXSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054
3-[(1S)-1-aminopropyl]phenol;hydrochloride
CID 138989201
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171230181
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
4-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171217740
3-[(1S)-1,5-diaminopentyl]phenol
CID 171218046
(1R)-1-(3-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171200212
3-(1-amino-2-fluoroethyl)phenol
CID 83815443
(1S)-4-methyl-1-phenylpentan-1-amine
CID 28780030
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride (CID 171218072) is 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride is CC(C)CC[C@H](N)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride?
The InChIKey is GVKOVCYRCDUYJZ-YDALLXLXSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-9(2)6-7-12(13)10-4-3-5-11(14)8-10;/h3-5,8-9,12,14H,6-7,13H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride?
3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride is sourced from PubChem (CID 171218072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).