4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol

C18H23NO2 — CID 43712851

IUPAC4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
SMILESCC(C)c1ccc(C(C)NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C18H23NO2/c1-12(2)14-4-6-15(7-5-14)13(3)19-11-16-8-9-17(20)10-18(16)21/h4-10,12-13,19-21H,11H2,1-3H3
InChIKeyBZJQIAPYFHMRMT-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.07
Rot. Bonds5

About 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol

4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol (PubChem CID 43712851) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
PubChem CID43712851
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
SMILESCC(C)c1ccc(C(C)NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C18H23NO2/c1-12(2)14-4-6-15(7-5-14)13(3)19-11-16-8-9-17(20)10-18(16)21/h4-10,12-13,19-21H,11H2,1-3H3
InChIKeyBZJQIAPYFHMRMT-UHFFFAOYSA-N
XLogP4.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43693190
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
N-[(2,4-difluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221166
3-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 43221156
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
CID 43685473
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
2-[(1-naphthalen-2-ylethylamino)methyl]phenol
CID 115602905

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol (CID 43712851) is 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol is CC(C)c1ccc(C(C)NCc2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol?
The InChIKey is BZJQIAPYFHMRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(2)14-4-6-15(7-5-14)13(3)19-11-16-8-9-17(20)10-18(16)21/h4-10,12-13,19-21H,11H2,1-3H3.
What are the key properties of 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol?
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol has a molecular weight of 285.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43712851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).