2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride

C13H22ClNO — CID 171202311

IUPAC2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
SMILESCCCCC[C@@H](N)c1cc(C)ccc1O.Cl
InChIInChI=1S/C13H21NO.ClH/c1-3-4-5-6-12(14)11-9-10(2)7-8-13(11)15;/h7-9,12,15H,3-6,14H2,1-2H3;1H/t12-;/m1./s1
InChIKeyMCJIXENTIMAHES-UTONKHPSSA-N
MW243.78 g/mol
LogP3.70
Rot. Bonds5

About 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride

2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride (PubChem CID 171202311) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
PubChem CID171202311
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
SMILESCCCCC[C@@H](N)c1cc(C)ccc1O.Cl
InChIInChI=1S/C13H21NO.ClH/c1-3-4-5-6-12(14)11-9-10(2)7-8-13(11)15;/h7-9,12,15H,3-6,14H2,1-2H3;1H/t12-;/m1./s1
InChIKeyMCJIXENTIMAHES-UTONKHPSSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
CID 171202303
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-[(1R)-1-aminohexyl]-4-fluorophenol;hydrochloride
CID 171198955
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
2-[(1S)-1-aminohexyl]-4-fluorophenol
CID 171218475
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
1-(2-methoxy-5-methylphenyl)decan-1-amine
CID 65449338
1-(2-ethoxy-5-methylphenyl)octan-1-amine
CID 63505684
1-(2-methoxy-5-methylphenyl)undecan-1-amine
CID 115845828
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride (CID 171202311) is 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride is CCCCC[C@@H](N)c1cc(C)ccc1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride?
The InChIKey is MCJIXENTIMAHES-UTONKHPSSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-3-4-5-6-12(14)11-9-10(2)7-8-13(11)15;/h7-9,12,15H,3-6,14H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride?
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride is sourced from PubChem (CID 171202311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).