4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol

C16H19NO3 — CID 43739197

IUPAC4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol
SMILESCC(C)Oc1ccccc1NCc1ccc(O)c(O)c1
InChIInChI=1S/C16H19NO3/c1-11(2)20-16-6-4-3-5-13(16)17-10-12-7-8-14(18)15(19)9-12/h3-9,11,17-19H,10H2,1-2H3
InChIKeyPVFFTLRJPUWEQY-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.50
Rot. Bonds5

About 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol

4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol (PubChem CID 43739197) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol
PubChem CID43739197
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol
SMILESCC(C)Oc1ccccc1NCc1ccc(O)c(O)c1
InChIInChI=1S/C16H19NO3/c1-11(2)20-16-6-4-3-5-13(16)17-10-12-7-8-14(18)15(19)9-12/h3-9,11,17-19H,10H2,1-2H3
InChIKeyPVFFTLRJPUWEQY-UHFFFAOYSA-N
XLogP3.50
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.50
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'}

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Related Compounds

N-[(3-methylphenyl)methyl]-2-propan-2-yloxyaniline
CID 43739167
N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yloxyaniline
CID 54802436
2-bromo-4-[[2-(difluoromethoxy)anilino]methyl]phenol
CID 63047244
2-methyl-1-(2-propan-2-yloxyanilino)propan-2-ol
CID 39246107
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
N-[(6-methoxy-3-pyridinyl)methyl]-2-propan-2-yloxyaniline
CID 114936575
6-[(2-propan-2-yloxyanilino)methyl]pyridin-3-ol
CID 79782862
4-[[2-(difluoromethoxy)anilino]methyl]phenol
CID 28623945
[3-[(2-amino-3-propan-2-yloxyanilino)methyl]phenyl]methanol
CID 107231927
2-bromo-4-[[(2-propan-2-yloxy-3-pyridinyl)amino]methyl]phenol
CID 63047282
2-(2-propan-2-yloxyanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54831154
N,N'-bis(2-propan-2-yloxyphenyl)oxamide
CID 108987298

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol (CID 43739197) is 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol is CC(C)Oc1ccccc1NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol?
The InChIKey is PVFFTLRJPUWEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)20-16-6-4-3-5-13(16)17-10-12-7-8-14(18)15(19)9-12/h3-9,11,17-19H,10H2,1-2H3.
What are the key properties of 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol?
4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol has a molecular weight of 273.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yloxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43739197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).