2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol

C12H17NO3 — CID 178197152

IUPAC2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol
SMILESCC1(C)[C@H](CN)[C@H]1c1c(O)cc(O)cc1O
InChIInChI=1S/C12H17NO3/c1-12(2)7(5-13)11(12)10-8(15)3-6(14)4-9(10)16/h3-4,7,11,14-16H,5,13H2,1-2H3/t7-,11+/m1/s1
InChIKeyDMMRBBZUNMCJNW-HQJQHLMTSA-N
MW223.27 g/mol
LogP1.50
Rot. Bonds2

About 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol

2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol (PubChem CID 178197152) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol
PubChem CID178197152
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol
SMILESCC1(C)[C@H](CN)[C@H]1c1c(O)cc(O)cc1O
InChIInChI=1S/C12H17NO3/c1-12(2)7(5-13)11(12)10-8(15)3-6(14)4-9(10)16/h3-4,7,11,14-16H,5,13H2,1-2H3/t7-,11+/m1/s1
InChIKeyDMMRBBZUNMCJNW-HQJQHLMTSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol (CID 178197152) is 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol is CC1(C)[C@H](CN)[C@H]1c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol?
The InChIKey is DMMRBBZUNMCJNW-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2)7(5-13)11(12)10-8(15)3-6(14)4-9(10)16/h3-4,7,11,14-16H,5,13H2,1-2H3/t7-,11+/m1/s1.
What are the key properties of 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol?
2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol has a molecular weight of 223.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]benzene-1,3,5-triol is sourced from PubChem (CID 178197152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).