2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol

C9H15NO — CID 67765891

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol
SMILESOCCNCC1=CCCC=C1
InChIInChI=1S/C9H15NO/c11-7-6-10-8-9-4-2-1-3-5-9/h2,4-5,10-11H,1,3,6-8H2
InChIKeyJGFUGBVCBXAUFU-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.84
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol

2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol (PubChem CID 67765891) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol
PubChem CID67765891
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol
SMILESOCCNCC1=CCCC=C1
InChIInChI=1S/C9H15NO/c11-7-6-10-8-9-4-2-1-3-5-9/h2,4-5,10-11H,1,3,6-8H2
InChIKeyJGFUGBVCBXAUFU-UHFFFAOYSA-N
XLogP0.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol (CID 67765891) is 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol is OCCNCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol?
The InChIKey is JGFUGBVCBXAUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-7-6-10-8-9-4-2-1-3-5-9/h2,4-5,10-11H,1,3,6-8H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol?
2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol has a molecular weight of 153.22 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylamino)ethanol is sourced from PubChem (CID 67765891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).