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

C12H17NO2 — CID 43298488

IUPAC4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCC2CCC2)cc1O
InChIInChI=1S/C12H17NO2/c14-11-5-4-10(6-12(11)15)8-13-7-9-2-1-3-9/h4-6,9,13-15H,1-3,7-8H2
InChIKeyFTQZQAIYQZVLFI-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.99
Rot. Bonds4

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

4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol (PubChem CID 43298488) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
PubChem CID43298488
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCC2CCC2)cc1O
InChIInChI=1S/C12H17NO2/c14-11-5-4-10(6-12(11)15)8-13-7-9-2-1-3-9/h4-6,9,13-15H,1-3,7-8H2
InChIKeyFTQZQAIYQZVLFI-UHFFFAOYSA-N
XLogP1.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.99
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'}

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Related Compounds

4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol
CID 58348923
N-[3-[[(3,4-dihydroxyphenyl)methylamino]methyl]cyclohexyl]-3,4-dihydroxybenzamide
CID 24750606
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
1-cyclobutyl-N-[(4-methylphenyl)methyl]methanamine
CID 43298526
4-[[(1-propan-2-ylpyrrolidin-3-yl)methylamino]methyl]benzene-1,2-diol
CID 61208305
4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
CID 24750954
1-cyclobutyl-N-[(3-cyclopropylphenyl)methyl]methanamine
CID 79979705
N-[(3-bromophenyl)methyl]-1-cyclobutylmethanamine
CID 43298546
1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43220454
N-[(4-tert-butylphenyl)methyl]-1-cyclopentylmethanamine
CID 43317309
4-[(cyclobutylmethylamino)methyl]-N-methylaniline
CID 115212787
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol (CID 43298488) is 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol is Oc1ccc(CNCC2CCC2)cc1O.
What is the InChIKey of 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol?
The InChIKey is FTQZQAIYQZVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-11-5-4-10(6-12(11)15)8-13-7-9-2-1-3-9/h4-6,9,13-15H,1-3,7-8H2.
What are the key properties of 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol?
4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol has a molecular weight of 207.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43298488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).