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

C10H17NO — CID 123854366

IUPAC4-cyclohexa-1,3-dien-1-yloxybutan-1-amine
SMILESNCCCCOC1=CC=CCC1
InChIInChI=1S/C10H17NO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-2,6H,3-5,7-9,11H2
InChIKeyIMECEFXDGTUBLY-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.98
Rot. Bonds5

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

4-cyclohexa-1,3-dien-1-yloxybutan-1-amine (PubChem CID 123854366) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yloxybutan-1-amine
PubChem CID123854366
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-cyclohexa-1,3-dien-1-yloxybutan-1-amine
SMILESNCCCCOC1=CC=CCC1
InChIInChI=1S/C10H17NO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-2,6H,3-5,7-9,11H2
InChIKeyIMECEFXDGTUBLY-UHFFFAOYSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.98
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 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine (CID 123854366) is 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine is NCCCCOC1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine?
The InChIKey is IMECEFXDGTUBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-2,6H,3-5,7-9,11H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine?
4-cyclohexa-1,3-dien-1-yloxybutan-1-amine has a molecular weight of 167.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yloxybutan-1-amine is sourced from PubChem (CID 123854366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).