2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride

C11H18ClNO2 — CID 171212526

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
SMILESCc1cccc([C@H](N)CCCO)c1O.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-8-4-2-5-9(11(8)14)10(12)6-3-7-13;/h2,4-5,10,13-14H,3,6-7,12H2,1H3;1H/t10-;/m1./s1
InChIKeyTYJJBURMWACEBU-HNCPQSOCSA-N
MW231.72 g/mol
LogP1.89
Rot. Bonds4

About 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride

2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride (PubChem CID 171212526) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
PubChem CID171212526
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
SMILESCc1cccc([C@H](N)CCCO)c1O.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-8-4-2-5-9(11(8)14)10(12)6-3-7-13;/h2,4-5,10,13-14H,3,6-7,12H2,1H3;1H/t10-;/m1./s1
InChIKeyTYJJBURMWACEBU-HNCPQSOCSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
CID 171229471
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205440
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
(4R)-4-amino-4-(3-methylphenyl)butan-1-ol;hydrochloride
CID 171209897
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride (CID 171212526) is 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride is Cc1cccc([C@H](N)CCCO)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride?
The InChIKey is TYJJBURMWACEBU-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-8-4-2-5-9(11(8)14)10(12)6-3-7-13;/h2,4-5,10,13-14H,3,6-7,12H2,1H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride?
2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride is sourced from PubChem (CID 171212526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).