(4-methoxycyclohexa-1,4-dien-1-yl)methanamine

C8H13NO — CID 55290557

IUPAC(4-methoxycyclohexa-1,4-dien-1-yl)methanamine
SMILESCOC1=CCC(CN)=CC1
InChIInChI=1S/C8H13NO/c1-10-8-4-2-7(6-9)3-5-8/h2,5H,3-4,6,9H2,1H3
InChIKeyDRNSPMSSUPLHIO-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.20
Rot. Bonds2

About (4-methoxycyclohexa-1,4-dien-1-yl)methanamine

(4-methoxycyclohexa-1,4-dien-1-yl)methanamine (PubChem CID 55290557) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (4-methoxycyclohexa-1,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(4-methoxycyclohexa-1,4-dien-1-yl)methanamine
PubChem CID55290557
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(4-methoxycyclohexa-1,4-dien-1-yl)methanamine
SMILESCOC1=CCC(CN)=CC1
InChIInChI=1S/C8H13NO/c1-10-8-4-2-7(6-9)3-5-8/h2,5H,3-4,6,9H2,1H3
InChIKeyDRNSPMSSUPLHIO-UHFFFAOYSA-N
XLogP1.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methoxycyclohexa-1,4-dien-1-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-1,4-dien-1-yl)methanamine?
The IUPAC name of (4-methoxycyclohexa-1,4-dien-1-yl)methanamine (CID 55290557) is (4-methoxycyclohexa-1,4-dien-1-yl)methanamine.
What is the SMILES notation for (4-methoxycyclohexa-1,4-dien-1-yl)methanamine?
The canonical SMILES for (4-methoxycyclohexa-1,4-dien-1-yl)methanamine is COC1=CCC(CN)=CC1.
What is the InChIKey of (4-methoxycyclohexa-1,4-dien-1-yl)methanamine?
The InChIKey is DRNSPMSSUPLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-10-8-4-2-7(6-9)3-5-8/h2,5H,3-4,6,9H2,1H3.
What are the key properties of (4-methoxycyclohexa-1,4-dien-1-yl)methanamine?
(4-methoxycyclohexa-1,4-dien-1-yl)methanamine has a molecular weight of 139.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-1,4-dien-1-yl)methanamine is sourced from PubChem (CID 55290557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).