4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol

C12H19NO3 — CID 87917729

IUPAC4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol
SMILESCCCN(O)CC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-3-6-13(16)8-9(2)10-4-5-11(14)12(15)7-10/h4-5,7,9,14-16H,3,6,8H2,1-2H3
InChIKeyWJLJRQSYCSPTSV-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.30
Rot. Bonds5

About 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol

4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol (PubChem CID 87917729) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol
PubChem CID87917729
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol
SMILESCCCN(O)CC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-3-6-13(16)8-9(2)10-4-5-11(14)12(15)7-10/h4-5,7,9,14-16H,3,6,8H2,1-2H3
InChIKeyWJLJRQSYCSPTSV-UHFFFAOYSA-N
XLogP2.30
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-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-hexan-2-ylbenzene-1,2-diol
CID 14595150
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
4-(3,4-dihydroxyphenyl)pentan-2-one
CID 83907699
4-[1-[2,2-bis(2-hydroxyethyl)hydrazinyl]ethyl]benzene-1,2-diol
CID 173195857
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
2-methyl-5-pentan-2-ylphenol
CID 130033342
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416

Frequently Asked Questions

What is the IUPAC name of 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol (CID 87917729) is 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol is CCCN(O)CC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol?
The InChIKey is WJLJRQSYCSPTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-6-13(16)8-9(2)10-4-5-11(14)12(15)7-10/h4-5,7,9,14-16H,3,6,8H2,1-2H3.
What are the key properties of 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol?
4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol is sourced from PubChem (CID 87917729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).