4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol

C14H24N2O2 — CID 113232266

IUPAC4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
SMILESCCC(C)N(C)CCNCc1ccc(O)cc1O
InChIInChI=1S/C14H24N2O2/c1-4-11(2)16(3)8-7-15-10-12-5-6-13(17)9-14(12)18/h5-6,9,11,15,17-18H,4,7-8,10H2,1-3H3
InChIKeyZDXKEEJBZHLGIF-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.92
Rot. Bonds7

About 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol

4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol (PubChem CID 113232266) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
PubChem CID113232266
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
SMILESCCC(C)N(C)CCNCc1ccc(O)cc1O
InChIInChI=1S/C14H24N2O2/c1-4-11(2)16(3)8-7-15-10-12-5-6-13(17)9-14(12)18/h5-6,9,11,15,17-18H,4,7-8,10H2,1-3H3
InChIKeyZDXKEEJBZHLGIF-UHFFFAOYSA-N
XLogP1.92
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]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

4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]phenol
CID 113357824
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 62842890
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
CID 115614389
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
CID 64680284
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
4-[(2-methoxypropylamino)methyl]benzene-1,3-diol
CID 102696377

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol (CID 113232266) is 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol is CCC(C)N(C)CCNCc1ccc(O)cc1O.
What is the InChIKey of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol?
The InChIKey is ZDXKEEJBZHLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-11(2)16(3)8-7-15-10-12-5-6-13(17)9-14(12)18/h5-6,9,11,15,17-18H,4,7-8,10H2,1-3H3.
What are the key properties of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol?
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol has a molecular weight of 252.36 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 113232266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).