4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol

C12H17NO2 — CID 83485744

IUPAC4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol
SMILESCC1(C)C(CN)C1c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO2/c1-12(2)8(6-13)11(12)7-3-4-9(14)10(15)5-7/h3-5,8,11,14-15H,6,13H2,1-2H3
InChIKeyZIUXUONTLVNCBP-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.80
Rot. Bonds2

About 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol

4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol (PubChem CID 83485744) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol
PubChem CID83485744
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol
SMILESCC1(C)C(CN)C1c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO2/c1-12(2)8(6-13)11(12)7-3-4-9(14)10(15)5-7/h3-5,8,11,14-15H,6,13H2,1-2H3
InChIKeyZIUXUONTLVNCBP-UHFFFAOYSA-N
XLogP1.80
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol (CID 83485744) is 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol is CC1(C)C(CN)C1c1ccc(O)c(O)c1.
What is the InChIKey of 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol?
The InChIKey is ZIUXUONTLVNCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2)8(6-13)11(12)7-3-4-9(14)10(15)5-7/h3-5,8,11,14-15H,6,13H2,1-2H3.
What are the key properties of 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol?
4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol has a molecular weight of 207.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,2-diol is sourced from PubChem (CID 83485744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).