3-[(dibutylamino)methyl]benzene-1,2-diol

C15H25NO2 — CID 15553610

IUPAC3-[(dibutylamino)methyl]benzene-1,2-diol
SMILESCCCCN(CCCC)Cc1cccc(O)c1O
InChIInChI=1S/C15H25NO2/c1-3-5-10-16(11-6-4-2)12-13-8-7-9-14(17)15(13)18/h7-9,17-18H,3-6,10-12H2,1-2H3
InChIKeyPKLFMKPBYUVLKH-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.50
Rot. Bonds8

About 3-[(dibutylamino)methyl]benzene-1,2-diol

3-[(dibutylamino)methyl]benzene-1,2-diol (PubChem CID 15553610) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[(dibutylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(dibutylamino)methyl]benzene-1,2-diol
PubChem CID15553610
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-[(dibutylamino)methyl]benzene-1,2-diol
SMILESCCCCN(CCCC)Cc1cccc(O)c1O
InChIInChI=1S/C15H25NO2/c1-3-5-10-16(11-6-4-2)12-13-8-7-9-14(17)15(13)18/h7-9,17-18H,3-6,10-12H2,1-2H3
InChIKeyPKLFMKPBYUVLKH-UHFFFAOYSA-N
XLogP3.50
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[(dibutylamino)methyl]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

2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol
CID 102999108
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-butylamino]ethanol
CID 107113234
2-[butyl-[(2-chlorophenyl)methyl]amino]ethanol
CID 60689529
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
CID 80672295
2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
CID 82135603
5,7-bis[(dibutylamino)methyl]quinolin-8-ol
CID 71405853
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methoxyphenol
CID 102999106
4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine
CID 139658926
2-[[ethyl(propyl)amino]methyl]-6-fluorophenol
CID 112616084

Frequently Asked Questions

What is the IUPAC name of 3-[(dibutylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(dibutylamino)methyl]benzene-1,2-diol (CID 15553610) is 3-[(dibutylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(dibutylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(dibutylamino)methyl]benzene-1,2-diol is CCCCN(CCCC)Cc1cccc(O)c1O.
What is the InChIKey of 3-[(dibutylamino)methyl]benzene-1,2-diol?
The InChIKey is PKLFMKPBYUVLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-3-5-10-16(11-6-4-2)12-13-8-7-9-14(17)15(13)18/h7-9,17-18H,3-6,10-12H2,1-2H3.
What are the key properties of 3-[(dibutylamino)methyl]benzene-1,2-diol?
3-[(dibutylamino)methyl]benzene-1,2-diol has a molecular weight of 251.37 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibutylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 15553610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).