1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol

C15H21NO — CID 123807786

IUPAC1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol
SMILESCC1=CC(C2=CCC(NC(C)O)C=C2)CC=C1
InChIInChI=1S/C15H21NO/c1-11-4-3-5-14(10-11)13-6-8-15(9-7-13)16-12(2)17/h3-4,6-8,10,12,14-17H,5,9H2,1-2H3
InChIKeyLXIILKRWRVBKIL-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.69
Rot. Bonds3

About 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol

1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol (PubChem CID 123807786) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol.

Molecular Properties

Compound Name1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol
PubChem CID123807786
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol
SMILESCC1=CC(C2=CCC(NC(C)O)C=C2)CC=C1
InChIInChI=1S/C15H21NO/c1-11-4-3-5-14(10-11)13-6-8-15(9-7-13)16-12(2)17/h3-4,6-8,10,12,14-17H,5,9H2,1-2H3
InChIKeyLXIILKRWRVBKIL-UHFFFAOYSA-N
XLogP2.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.69
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-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol?
The IUPAC name of 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol (CID 123807786) is 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol.
What is the SMILES notation for 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol?
The canonical SMILES for 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol is CC1=CC(C2=CCC(NC(C)O)C=C2)CC=C1.
What is the InChIKey of 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol?
The InChIKey is LXIILKRWRVBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-4-3-5-14(10-11)13-6-8-15(9-7-13)16-12(2)17/h3-4,6-8,10,12,14-17H,5,9H2,1-2H3.
What are the key properties of 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol?
1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol has a molecular weight of 231.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]ethanol is sourced from PubChem (CID 123807786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).