2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride

C11H18ClNO2 — CID 171212431

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)CCCO)c(O)c1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-8-4-5-9(11(14)7-8)10(12)3-2-6-13;/h4-5,7,10,13-14H,2-3,6,12H2,1H3;1H/t10-;/m1./s1
InChIKeyLSSRDRFMHDBWIQ-HNCPQSOCSA-N
MW231.72 g/mol
LogP1.89
Rot. Bonds4

About 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride

2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride (PubChem CID 171212431) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
PubChem CID171212431
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)CCCO)c(O)c1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-8-4-5-9(11(14)7-8)10(12)3-2-6-13;/h4-5,7,10,13-14H,2-3,6,12H2,1H3;1H/t10-;/m1./s1
InChIKeyLSSRDRFMHDBWIQ-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'}

Analyze 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
2-[(1R)-1-amino-4-hydroxybutyl]-5-fluorophenol
CID 55265560
2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
CID 171224302
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[(1S)-1-amino-2-methoxyethyl]-5-methylphenol
CID 55293424
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride (CID 171212431) is 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride is Cc1ccc([C@H](N)CCCO)c(O)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride?
The InChIKey is LSSRDRFMHDBWIQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-8-4-5-9(11(14)7-8)10(12)3-2-6-13;/h4-5,7,10,13-14H,2-3,6,12H2,1H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride?
2-[(1R)-1-amino-4-hydroxybutyl]-5-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]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171212431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).