1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol

C9H15NO — CID 166649404

IUPAC1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol
SMILESCC1C=CC(C(C)(N)O)=CC1
InChIInChI=1S/C9H15NO/c1-7-3-5-8(6-4-7)9(2,10)11/h3,5-7,11H,4,10H2,1-2H3
InChIKeyVCHBBEXWJTXTRQ-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.18
Rot. Bonds1

About 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol

1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol (PubChem CID 166649404) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol.

Molecular Properties

Compound Name1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol
PubChem CID166649404
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol
SMILESCC1C=CC(C(C)(N)O)=CC1
InChIInChI=1S/C9H15NO/c1-7-3-5-8(6-4-7)9(2,10)11/h3,5-7,11H,4,10H2,1-2H3
InChIKeyVCHBBEXWJTXTRQ-UHFFFAOYSA-N
XLogP1.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol?
The IUPAC name of 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol (CID 166649404) is 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol.
What is the SMILES notation for 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol?
The canonical SMILES for 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol is CC1C=CC(C(C)(N)O)=CC1.
What is the InChIKey of 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol?
The InChIKey is VCHBBEXWJTXTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-3-5-8(6-4-7)9(2,10)11/h3,5-7,11H,4,10H2,1-2H3.
What are the key properties of 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol?
1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol has a molecular weight of 153.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(4-methylcyclohexa-1,5-dien-1-yl)ethanol is sourced from PubChem (CID 166649404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).