4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol

C13H19NO2 — CID 63989718

IUPAC4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
SMILESCC(CC1CC1)NCc1ccc(O)cc1O
InChIInChI=1S/C13H19NO2/c1-9(6-10-2-3-10)14-8-11-4-5-12(15)7-13(11)16/h4-5,7,9-10,14-16H,2-3,6,8H2,1H3
InChIKeyZAFUIXXRCMWGLI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.38
Rot. Bonds5

About 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol

4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol (PubChem CID 63989718) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
PubChem CID63989718
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
SMILESCC(CC1CC1)NCc1ccc(O)cc1O
InChIInChI=1S/C13H19NO2/c1-9(6-10-2-3-10)14-8-11-4-5-12(15)7-13(11)16/h4-5,7,9-10,14-16H,2-3,6,8H2,1H3
InChIKeyZAFUIXXRCMWGLI-UHFFFAOYSA-N
XLogP2.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.38
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

2-[(1-cyclopropylpropan-2-ylamino)methyl]phenol
CID 63988689
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 115762374
4-[(1-cyclopropylpropan-2-ylamino)methyl]-2-fluorophenol
CID 115722404
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
CID 115640024
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 63987847
1-cyclobutyl-N-[(2,4-difluorophenyl)methyl]propan-2-amine
CID 115714661
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
CID 43695780
1-cyclopropyl-N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 63990355
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol (CID 63989718) is 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol is CC(CC1CC1)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol?
The InChIKey is ZAFUIXXRCMWGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(6-10-2-3-10)14-8-11-4-5-12(15)7-13(11)16/h4-5,7,9-10,14-16H,2-3,6,8H2,1H3.
What are the key properties of 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol?
4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 63989718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).