3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol

C10H15NO — CID 170229104

IUPAC3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol
SMILESNCCC(O)C1=CC=CCC=C1
InChIInChI=1S/C10H15NO/c11-8-7-10(12)9-5-3-1-2-4-6-9/h1,3-6,10,12H,2,7-8,11H2
InChIKeyBNXZBYKAWMOJIU-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.14
Rot. Bonds3

About 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol

3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol (PubChem CID 170229104) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol.

Molecular Properties

Compound Name3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol
PubChem CID170229104
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol
SMILESNCCC(O)C1=CC=CCC=C1
InChIInChI=1S/C10H15NO/c11-8-7-10(12)9-5-3-1-2-4-6-9/h1,3-6,10,12H,2,7-8,11H2
InChIKeyBNXZBYKAWMOJIU-UHFFFAOYSA-N
XLogP1.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol?
The IUPAC name of 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol (CID 170229104) is 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol.
What is the SMILES notation for 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol?
The canonical SMILES for 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol is NCCC(O)C1=CC=CCC=C1.
What is the InChIKey of 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol?
The InChIKey is BNXZBYKAWMOJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c11-8-7-10(12)9-5-3-1-2-4-6-9/h1,3-6,10,12H,2,7-8,11H2.
What are the key properties of 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol?
3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol has a molecular weight of 165.24 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclohepta-1,3,6-trien-1-ylpropan-1-ol is sourced from PubChem (CID 170229104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).