3-cyclohexa-1,4-dien-1-ylpropan-1-amine

C9H15N — CID 14548177

IUPAC3-cyclohexa-1,4-dien-1-ylpropan-1-amine
SMILESNCCCC1=CCC=CC1
InChIInChI=1S/C9H15N/c10-8-4-7-9-5-2-1-3-6-9/h1-2,6H,3-5,7-8,10H2
InChIKeyWZBFGTWPXNFCCM-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.00
Rot. Bonds3

About 3-cyclohexa-1,4-dien-1-ylpropan-1-amine

3-cyclohexa-1,4-dien-1-ylpropan-1-amine (PubChem CID 14548177) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-cyclohexa-1,4-dien-1-ylpropan-1-amine.

Molecular Properties

Compound Name3-cyclohexa-1,4-dien-1-ylpropan-1-amine
PubChem CID14548177
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-cyclohexa-1,4-dien-1-ylpropan-1-amine
SMILESNCCCC1=CCC=CC1
InChIInChI=1S/C9H15N/c10-8-4-7-9-5-2-1-3-6-9/h1-2,6H,3-5,7-8,10H2
InChIKeyWZBFGTWPXNFCCM-UHFFFAOYSA-N
XLogP2.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,4-dien-1-ylpropan-1-amine?
The IUPAC name of 3-cyclohexa-1,4-dien-1-ylpropan-1-amine (CID 14548177) is 3-cyclohexa-1,4-dien-1-ylpropan-1-amine.
What is the SMILES notation for 3-cyclohexa-1,4-dien-1-ylpropan-1-amine?
The canonical SMILES for 3-cyclohexa-1,4-dien-1-ylpropan-1-amine is NCCCC1=CCC=CC1.
What is the InChIKey of 3-cyclohexa-1,4-dien-1-ylpropan-1-amine?
The InChIKey is WZBFGTWPXNFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c10-8-4-7-9-5-2-1-3-6-9/h1-2,6H,3-5,7-8,10H2.
What are the key properties of 3-cyclohexa-1,4-dien-1-ylpropan-1-amine?
3-cyclohexa-1,4-dien-1-ylpropan-1-amine has a molecular weight of 137.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,4-dien-1-ylpropan-1-amine is sourced from PubChem (CID 14548177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).