4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol

C18H23NO2 — CID 43224537

IUPAC4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol
SMILESCC(C)CC(NCc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-13(2)10-16(15-6-4-3-5-7-15)19-12-14-8-9-17(20)18(21)11-14/h3-9,11,13,16,19-21H,10,12H2,1-2H3
InChIKeyGMAVKUFTDMIKEP-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.97
Rot. Bonds6

About 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol

4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol (PubChem CID 43224537) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol
PubChem CID43224537
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol
SMILESCC(C)CC(NCc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-13(2)10-16(15-6-4-3-5-7-15)19-12-14-8-9-17(20)18(21)11-14/h3-9,11,13,16,19-21H,10,12H2,1-2H3
InChIKeyGMAVKUFTDMIKEP-UHFFFAOYSA-N
XLogP3.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3-methyl-1-phenylbutyl)amino]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

3-methyl-N-[(4-methylphenyl)methyl]-1-phenylbutan-1-amine
CID 43080193
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 81431276
(1R,3R)-1-(benzylamino)-5-methyl-1-phenylhexan-3-ol
CID 11109270
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-1-phenylbutan-1-amine
CID 66398321
5-[[(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxyphenol
CID 63184778
4-[[[(1R)-1-phenylethyl]amino]methyl]-2-[[[(1S)-1-phenylethyl]amino]methyl]phenol
CID 71178152
2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750577
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea
CID 83117113
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
(1S,3S)-1-(benzylamino)-4-methyl-1-phenylpentan-3-ol
CID 102600646

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol (CID 43224537) is 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol is CC(C)CC(NCc1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol?
The InChIKey is GMAVKUFTDMIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13(2)10-16(15-6-4-3-5-7-15)19-12-14-8-9-17(20)18(21)11-14/h3-9,11,13,16,19-21H,10,12H2,1-2H3.
What are the key properties of 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol?
4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol has a molecular weight of 285.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43224537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).