2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol

C13H23NO2 — CID 134480049

IUPAC2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol
SMILESCC1(C)C=CC(CCC(N)(CO)CO)=CC1
InChIInChI=1S/C13H23NO2/c1-12(2)6-3-11(4-7-12)5-8-13(14,9-15)10-16/h3-4,6,15-16H,5,7-10,14H2,1-2H3
InChIKeyLJUCPXMTBLGMBS-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.36
Rot. Bonds5

About 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol

2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol (PubChem CID 134480049) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol
PubChem CID134480049
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol
SMILESCC1(C)C=CC(CCC(N)(CO)CO)=CC1
InChIInChI=1S/C13H23NO2/c1-12(2)6-3-11(4-7-12)5-8-13(14,9-15)10-16/h3-4,6,15-16H,5,7-10,14H2,1-2H3
InChIKeyLJUCPXMTBLGMBS-UHFFFAOYSA-N
XLogP1.36
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol (CID 134480049) is 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol is CC1(C)C=CC(CCC(N)(CO)CO)=CC1.
What is the InChIKey of 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol?
The InChIKey is LJUCPXMTBLGMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(2)6-3-11(4-7-12)5-8-13(14,9-15)10-16/h3-4,6,15-16H,5,7-10,14H2,1-2H3.
What are the key properties of 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol has a molecular weight of 225.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 134480049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).