4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol

C14H23NO3 — CID 61245954

IUPAC4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(C)CC(CO)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C14H23NO3/c1-9(2)6-11(8-16)15-10(3)13-5-4-12(17)7-14(13)18/h4-5,7,9-11,15-18H,6,8H2,1-3H3
InChIKeyQRPZVZHTEJNSSH-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.16
Rot. Bonds6

About 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol

4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol (PubChem CID 61245954) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
PubChem CID61245954
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(C)CC(CO)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C14H23NO3/c1-9(2)6-11(8-16)15-10(3)13-5-4-12(17)7-14(13)18/h4-5,7,9-11,15-18H,6,8H2,1-3H3
InChIKeyQRPZVZHTEJNSSH-UHFFFAOYSA-N
XLogP2.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]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

2-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]phenol
CID 61240308
4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol
CID 63260759
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
4-(2,6-dimethylheptan-4-yl)benzene-1,3-diol
CID 25177607
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
5-methoxy-2-[1-(4-methylpentan-2-ylamino)ethyl]phenol
CID 43371792
2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
CID 96979742
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 54963661
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol (CID 61245954) is 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol is CC(C)CC(CO)NC(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol?
The InChIKey is QRPZVZHTEJNSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(2)6-11(8-16)15-10(3)13-5-4-12(17)7-14(13)18/h4-5,7,9-11,15-18H,6,8H2,1-3H3.
What are the key properties of 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol?
4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol has a molecular weight of 253.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 61245954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).