4-butoxycyclohexa-2,4-dien-1-amine

C10H17NO — CID 89073852

IUPAC4-butoxycyclohexa-2,4-dien-1-amine
SMILESCCCCOC1=CCC(N)C=C1
InChIInChI=1S/C10H17NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4,6-7,9H,2-3,5,8,11H2,1H3
InChIKeyBSIURMOFQIVDHT-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.97
Rot. Bonds4

About 4-butoxycyclohexa-2,4-dien-1-amine

4-butoxycyclohexa-2,4-dien-1-amine (PubChem CID 89073852) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-butoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-butoxycyclohexa-2,4-dien-1-amine
PubChem CID89073852
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-butoxycyclohexa-2,4-dien-1-amine
SMILESCCCCOC1=CCC(N)C=C1
InChIInChI=1S/C10H17NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4,6-7,9H,2-3,5,8,11H2,1H3
InChIKeyBSIURMOFQIVDHT-UHFFFAOYSA-N
XLogP1.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.97
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-butoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-butoxycyclohexa-2,4-dien-1-amine (CID 89073852) is 4-butoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-butoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-butoxycyclohexa-2,4-dien-1-amine is CCCCOC1=CCC(N)C=C1.
What is the InChIKey of 4-butoxycyclohexa-2,4-dien-1-amine?
The InChIKey is BSIURMOFQIVDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4,6-7,9H,2-3,5,8,11H2,1H3.
What are the key properties of 4-butoxycyclohexa-2,4-dien-1-amine?
4-butoxycyclohexa-2,4-dien-1-amine has a molecular weight of 167.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89073852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).