4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol

C12H19NO2 — CID 171200136

IUPAC4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
SMILESCC(C)CC[C@@H](N)c1ccc(O)cc1O
InChIInChI=1S/C12H19NO2/c1-8(2)3-6-11(13)10-5-4-9(14)7-12(10)15/h4-5,7-8,11,14-15H,3,6,13H2,1-2H3/t11-/m1/s1
InChIKeyBNYHCSBHFOIRQY-LLVKDONJSA-N
MW209.29 g/mol
LogP2.53
Rot. Bonds4

About 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol

4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol (PubChem CID 171200136) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
PubChem CID171200136
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
SMILESCC(C)CC[C@@H](N)c1ccc(O)cc1O
InChIInChI=1S/C12H19NO2/c1-8(2)3-6-11(13)10-5-4-9(14)7-12(10)15/h4-5,7-8,11,14-15H,3,6,13H2,1-2H3/t11-/m1/s1
InChIKeyBNYHCSBHFOIRQY-LLVKDONJSA-N
XLogP2.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol 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

4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171200975
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
CID 171219662
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
4-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171217740

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol?
The IUPAC name of 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol (CID 171200136) is 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol is CC(C)CC[C@@H](N)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol?
The InChIKey is BNYHCSBHFOIRQY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(2)3-6-11(13)10-5-4-9(14)7-12(10)15/h4-5,7-8,11,14-15H,3,6,13H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol?
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol has a molecular weight of 209.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol is sourced from PubChem (CID 171200136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).