4-butoxycyclohexa-1,4,5-trien-1-amine

C10H15NO — CID 89035626

IUPAC4-butoxycyclohexa-1,4,5-trien-1-amine
SMILESCCCCOC1=C=CC(N)=CC1
InChIInChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-5H,2-3,6,8,11H2,1H3
InChIKeyHXTHNFMKMZURFZ-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.09
Rot. Bonds4

About 4-butoxycyclohexa-1,4,5-trien-1-amine

4-butoxycyclohexa-1,4,5-trien-1-amine (PubChem CID 89035626) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-butoxycyclohexa-1,4,5-trien-1-amine.

Molecular Properties

Compound Name4-butoxycyclohexa-1,4,5-trien-1-amine
PubChem CID89035626
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name4-butoxycyclohexa-1,4,5-trien-1-amine
SMILESCCCCOC1=C=CC(N)=CC1
InChIInChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-5H,2-3,6,8,11H2,1H3
InChIKeyHXTHNFMKMZURFZ-UHFFFAOYSA-N
XLogP2.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.09
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-1,4,5-trien-1-amine?
The IUPAC name of 4-butoxycyclohexa-1,4,5-trien-1-amine (CID 89035626) is 4-butoxycyclohexa-1,4,5-trien-1-amine.
What is the SMILES notation for 4-butoxycyclohexa-1,4,5-trien-1-amine?
The canonical SMILES for 4-butoxycyclohexa-1,4,5-trien-1-amine is CCCCOC1=C=CC(N)=CC1.
What is the InChIKey of 4-butoxycyclohexa-1,4,5-trien-1-amine?
The InChIKey is HXTHNFMKMZURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-5H,2-3,6,8,11H2,1H3.
What are the key properties of 4-butoxycyclohexa-1,4,5-trien-1-amine?
4-butoxycyclohexa-1,4,5-trien-1-amine has a molecular weight of 165.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycyclohexa-1,4,5-trien-1-amine is sourced from PubChem (CID 89035626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).