2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol

C10H17NO — CID 123221466

IUPAC2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
SMILESCC1=CC=CC(CNCCO)C1
InChIInChI=1S/C10H17NO/c1-9-3-2-4-10(7-9)8-11-5-6-12/h2-4,10-12H,5-8H2,1H3
InChIKeyJUGOOYWEFKARED-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.09
Rot. Bonds4

About 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol

2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol (PubChem CID 123221466) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
PubChem CID123221466
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
SMILESCC1=CC=CC(CNCCO)C1
InChIInChI=1S/C10H17NO/c1-9-3-2-4-10(7-9)8-11-5-6-12/h2-4,10-12H,5-8H2,1H3
InChIKeyJUGOOYWEFKARED-UHFFFAOYSA-N
XLogP1.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.09
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-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
The IUPAC name of 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol (CID 123221466) is 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol.
What is the SMILES notation for 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
The canonical SMILES for 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol is CC1=CC=CC(CNCCO)C1.
What is the InChIKey of 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
The InChIKey is JUGOOYWEFKARED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9-3-2-4-10(7-9)8-11-5-6-12/h2-4,10-12H,5-8H2,1H3.
What are the key properties of 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol has a molecular weight of 167.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol is sourced from PubChem (CID 123221466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).