4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride

C13H22ClNO — CID 171198708

IUPAC4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
SMILESCCCC[C@@H](N)c1c(C)cc(O)cc1C.Cl
InChIInChI=1S/C13H21NO.ClH/c1-4-5-6-12(14)13-9(2)7-11(15)8-10(13)3;/h7-8,12,15H,4-6,14H2,1-3H3;1H/t12-;/m1./s1
InChIKeyQQLBUAALKUFGMG-UTONKHPSSA-N
MW243.78 g/mol
LogP3.62
Rot. Bonds4

About 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride

4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride (PubChem CID 171198708) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
PubChem CID171198708
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
SMILESCCCC[C@@H](N)c1c(C)cc(O)cc1C.Cl
InChIInChI=1S/C13H21NO.ClH/c1-4-5-6-12(14)13-9(2)7-11(15)8-10(13)3;/h7-8,12,15H,4-6,14H2,1-3H3;1H/t12-;/m1./s1
InChIKeyQQLBUAALKUFGMG-UTONKHPSSA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 114752275
4-[(1R)-1-aminopentyl]-3-methylphenol
CID 55253511
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)pentan-1-amine;hydrochloride
CID 171209145

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride (CID 171198708) is 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride is CCCC[C@@H](N)c1c(C)cc(O)cc1C.Cl.
What is the InChIKey of 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride?
The InChIKey is QQLBUAALKUFGMG-UTONKHPSSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-4-5-6-12(14)13-9(2)7-11(15)8-10(13)3;/h7-8,12,15H,4-6,14H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride?
4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 171198708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).