2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol

C11H19NO — CID 70337068

IUPAC2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol
SMILESCCN(CCO)CC1=CCCC=C1
InChIInChI=1S/C11H19NO/c1-2-12(8-9-13)10-11-6-4-3-5-7-11/h4,6-7,13H,2-3,5,8-10H2,1H3
InChIKeyKZSSZZPTQBGZKW-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.58
Rot. Bonds5

About 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol

2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol (PubChem CID 70337068) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol.

Molecular Properties

Compound Name2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol
PubChem CID70337068
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol
SMILESCCN(CCO)CC1=CCCC=C1
InChIInChI=1S/C11H19NO/c1-2-12(8-9-13)10-11-6-4-3-5-7-11/h4,6-7,13H,2-3,5,8-10H2,1H3
InChIKeyKZSSZZPTQBGZKW-UHFFFAOYSA-N
XLogP1.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol?
The IUPAC name of 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol (CID 70337068) is 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol.
What is the SMILES notation for 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol?
The canonical SMILES for 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol is CCN(CCO)CC1=CCCC=C1.
What is the InChIKey of 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol?
The InChIKey is KZSSZZPTQBGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-12(8-9-13)10-11-6-4-3-5-7-11/h4,6-7,13H,2-3,5,8-10H2,1H3.
What are the key properties of 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol?
2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol has a molecular weight of 181.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol is sourced from PubChem (CID 70337068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).