1-methoxy-4-methylcyclohexa-2,4-dien-1-amine

C8H13NO — CID 70545453

IUPAC1-methoxy-4-methylcyclohexa-2,4-dien-1-amine
SMILESCOC1(N)C=CC(C)=CC1
InChIInChI=1S/C8H13NO/c1-7-3-5-8(9,10-2)6-4-7/h3-5H,6,9H2,1-2H3
InChIKeyJLMYVSRBTKXQIZ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.19
Rot. Bonds1

About 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine

1-methoxy-4-methylcyclohexa-2,4-dien-1-amine (PubChem CID 70545453) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-methoxy-4-methylcyclohexa-2,4-dien-1-amine
PubChem CID70545453
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-methoxy-4-methylcyclohexa-2,4-dien-1-amine
SMILESCOC1(N)C=CC(C)=CC1
InChIInChI=1S/C8H13NO/c1-7-3-5-8(9,10-2)6-4-7/h3-5H,6,9H2,1-2H3
InChIKeyJLMYVSRBTKXQIZ-UHFFFAOYSA-N
XLogP1.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine (CID 70545453) is 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine is COC1(N)C=CC(C)=CC1.
What is the InChIKey of 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is JLMYVSRBTKXQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-3-5-8(9,10-2)6-4-7/h3-5H,6,9H2,1-2H3.
What are the key properties of 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine?
1-methoxy-4-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 139.20 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 70545453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).