2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol

C14H21NO2 — CID 23569255

IUPAC2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol
SMILESC=CC(O)(CNCCO)c1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-4-14(17,10-15-7-8-16)13-6-5-11(2)12(3)9-13/h4-6,9,15-17H,1,7-8,10H2,2-3H3
InChIKeyUKPXJNYINKHETI-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.26
Rot. Bonds6

About 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol

2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol (PubChem CID 23569255) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol
PubChem CID23569255
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol
SMILESC=CC(O)(CNCCO)c1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-4-14(17,10-15-7-8-16)13-6-5-11(2)12(3)9-13/h4-6,9,15-17H,1,7-8,10H2,2-3H3
InChIKeyUKPXJNYINKHETI-UHFFFAOYSA-N
XLogP1.26
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol 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-[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]ethanol
CID 115216577
2-(2-hydroxyethylamino)ethanol;1,2-xylene
CID 174810256
1-(4-chlorophenyl)-2-(2-hydroxyethylamino)-1-(4-methylphenyl)ethanol
CID 143373788
2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]ethanol
CID 115216485
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
3-amino-3-(3,4-dimethylphenyl)butan-1-ol
CID 65239742
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
2-(3,4-dimethylphenyl)-2-methylpropanal
CID 59042198
1,1-bis(4-methylphenyl)prop-2-en-1-ol
CID 117063352
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol (CID 23569255) is 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol is C=CC(O)(CNCCO)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol?
The InChIKey is UKPXJNYINKHETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-14(17,10-15-7-8-16)13-6-5-11(2)12(3)9-13/h4-6,9,15-17H,1,7-8,10H2,2-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol?
2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol has a molecular weight of 235.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(2-hydroxyethylamino)but-3-en-2-ol is sourced from PubChem (CID 23569255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).