1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine

C11H19NO — CID 173345543

IUPAC1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine
SMILESCCCC(N)C1(OC)C=CCC=C1
InChIInChI=1S/C11H19NO/c1-3-7-10(12)11(13-2)8-5-4-6-9-11/h5-6,8-10H,3-4,7,12H2,1-2H3
InChIKeyVNIPOSMCWRWMIS-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.02
Rot. Bonds4

About 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine

1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine (PubChem CID 173345543) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine.

Molecular Properties

Compound Name1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine
PubChem CID173345543
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine
SMILESCCCC(N)C1(OC)C=CCC=C1
InChIInChI=1S/C11H19NO/c1-3-7-10(12)11(13-2)8-5-4-6-9-11/h5-6,8-10H,3-4,7,12H2,1-2H3
InChIKeyVNIPOSMCWRWMIS-UHFFFAOYSA-N
XLogP2.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine?
The IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine (CID 173345543) is 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine.
What is the SMILES notation for 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine?
The canonical SMILES for 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine is CCCC(N)C1(OC)C=CCC=C1.
What is the InChIKey of 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine?
The InChIKey is VNIPOSMCWRWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-7-10(12)11(13-2)8-5-4-6-9-11/h5-6,8-10H,3-4,7,12H2,1-2H3.
What are the key properties of 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine?
1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexa-2,5-dien-1-yl)butan-1-amine is sourced from PubChem (CID 173345543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).