3-cyclohexa-1,3-dien-1-yloxypropan-1-amine

C9H15NO — CID 173410649

IUPAC3-cyclohexa-1,3-dien-1-yloxypropan-1-amine
SMILESNCCCOC1=CC=CCC1
InChIInChI=1S/C9H15NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-2,5H,3-4,6-8,10H2
InChIKeyAWBZYXOAKCSZOL-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.59
Rot. Bonds4

About 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine

3-cyclohexa-1,3-dien-1-yloxypropan-1-amine (PubChem CID 173410649) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yloxypropan-1-amine
PubChem CID173410649
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name3-cyclohexa-1,3-dien-1-yloxypropan-1-amine
SMILESNCCCOC1=CC=CCC1
InChIInChI=1S/C9H15NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-2,5H,3-4,6-8,10H2
InChIKeyAWBZYXOAKCSZOL-UHFFFAOYSA-N
XLogP1.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine (CID 173410649) is 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine is NCCCOC1=CC=CCC1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine?
The InChIKey is AWBZYXOAKCSZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-2,5H,3-4,6-8,10H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine?
3-cyclohexa-1,3-dien-1-yloxypropan-1-amine has a molecular weight of 153.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yloxypropan-1-amine is sourced from PubChem (CID 173410649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).