2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol

C9H13NO — CID 142261507

IUPAC2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol
SMILESNCC(O)C1=CCC=CC=C1
InChIInChI=1S/C9H13NO/c10-7-9(11)8-5-3-1-2-4-6-8/h1-3,5-6,9,11H,4,7,10H2
InChIKeyGDTVVBZNJKEFGY-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.75
Rot. Bonds2

About 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol

2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol (PubChem CID 142261507) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol.

Molecular Properties

Compound Name2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol
PubChem CID142261507
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol
SMILESNCC(O)C1=CCC=CC=C1
InChIInChI=1S/C9H13NO/c10-7-9(11)8-5-3-1-2-4-6-8/h1-3,5-6,9,11H,4,7,10H2
InChIKeyGDTVVBZNJKEFGY-UHFFFAOYSA-N
XLogP0.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol?
The IUPAC name of 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol (CID 142261507) is 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol.
What is the SMILES notation for 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol?
The canonical SMILES for 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol is NCC(O)C1=CCC=CC=C1.
What is the InChIKey of 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol?
The InChIKey is GDTVVBZNJKEFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c10-7-9(11)8-5-3-1-2-4-6-8/h1-3,5-6,9,11H,4,7,10H2.
What are the key properties of 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol?
2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol has a molecular weight of 151.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohepta-1,4,6-trien-1-ylethanol is sourced from PubChem (CID 142261507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).