2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol

C14H23NO2 — CID 107710552

IUPAC2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(C)CC(C)NC(C)c1c(O)cccc1O
InChIInChI=1S/C14H23NO2/c1-9(2)8-10(3)15-11(4)14-12(16)6-5-7-13(14)17/h5-7,9-11,15-17H,8H2,1-4H3
InChIKeyKTJIEAGBFJCQLA-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.18
Rot. Bonds5

About 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol

2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol (PubChem CID 107710552) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol
PubChem CID107710552
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(C)CC(C)NC(C)c1c(O)cccc1O
InChIInChI=1S/C14H23NO2/c1-9(2)8-10(3)15-11(4)14-12(16)6-5-7-13(14)17/h5-7,9-11,15-17H,8H2,1-4H3
InChIKeyKTJIEAGBFJCQLA-UHFFFAOYSA-N
XLogP3.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(4-methylpentan-2-ylamino)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-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol
CID 107711277
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
CID 107711318
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
5-methoxy-2-[1-(4-methylpentan-2-ylamino)ethyl]phenol
CID 43371792
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 81364871
2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 107711112
2-[1-(2,6-dihydroxyphenyl)ethylamino]propanamide
CID 107710565
2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol
CID 107710624
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
2-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]phenol
CID 61240308
4-methyl-N-(1-naphthalen-2-ylethyl)pentan-2-amine
CID 43371937
4-methyl-N-(1-pyridin-3-ylethyl)pentan-2-amine
CID 43203538

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol (CID 107710552) is 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol is CC(C)CC(C)NC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is KTJIEAGBFJCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)8-10(3)15-11(4)14-12(16)6-5-7-13(14)17/h5-7,9-11,15-17H,8H2,1-4H3.
What are the key properties of 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol?
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 237.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).