3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol

C12H21NO2 — CID 70565123

IUPAC3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol
SMILESCCC1(C)C=CC=CC1NCC(O)CO
InChIInChI=1S/C12H21NO2/c1-3-12(2)7-5-4-6-11(12)13-8-10(15)9-14/h4-7,10-11,13-15H,3,8-9H2,1-2H3
InChIKeyHQXYMJALIZKZSO-UHFFFAOYSA-N
MW211.30 g/mol
LogP0.84
Rot. Bonds5

About 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol

3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol (PubChem CID 70565123) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol
PubChem CID70565123
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol
SMILESCCC1(C)C=CC=CC1NCC(O)CO
InChIInChI=1S/C12H21NO2/c1-3-12(2)7-5-4-6-11(12)13-8-10(15)9-14/h4-7,10-11,13-15H,3,8-9H2,1-2H3
InChIKeyHQXYMJALIZKZSO-UHFFFAOYSA-N
XLogP0.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol (CID 70565123) is 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol is CCC1(C)C=CC=CC1NCC(O)CO.
What is the InChIKey of 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol?
The InChIKey is HQXYMJALIZKZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-12(2)7-5-4-6-11(12)13-8-10(15)9-14/h4-7,10-11,13-15H,3,8-9H2,1-2H3.
What are the key properties of 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol?
3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol has a molecular weight of 211.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)amino]propane-1,2-diol is sourced from PubChem (CID 70565123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).