2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol

C9H15NO — CID 88988439

IUPAC2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol
SMILESNC(CO)CC1=CC=CCC1
InChIInChI=1S/C9H15NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-2,4,9,11H,3,5-7,10H2
InChIKeyXNKLKKFFNSFFAU-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.97
Rot. Bonds3

About 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol

2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol (PubChem CID 88988439) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol
PubChem CID88988439
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol
SMILESNC(CO)CC1=CC=CCC1
InChIInChI=1S/C9H15NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-2,4,9,11H,3,5-7,10H2
InChIKeyXNKLKKFFNSFFAU-UHFFFAOYSA-N
XLogP0.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol?
The IUPAC name of 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol (CID 88988439) is 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol.
What is the SMILES notation for 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol?
The canonical SMILES for 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol is NC(CO)CC1=CC=CCC1.
What is the InChIKey of 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol?
The InChIKey is XNKLKKFFNSFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-2,4,9,11H,3,5-7,10H2.
What are the key properties of 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol?
2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol has a molecular weight of 153.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol is sourced from PubChem (CID 88988439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).