1,4-dimethoxycyclohexa-2,4-dien-1-amine

C8H13NO2 — CID 66808799

IUPAC1,4-dimethoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CCC(N)(OC)C=C1
InChIInChI=1S/C8H13NO2/c1-10-7-3-5-8(9,11-2)6-4-7/h3-5H,6,9H2,1-2H3
InChIKeyYTCAUTNHOOXEDG-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.78
Rot. Bonds2

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

1,4-dimethoxycyclohexa-2,4-dien-1-amine (PubChem CID 66808799) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1,4-dimethoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,4-dimethoxycyclohexa-2,4-dien-1-amine
PubChem CID66808799
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1,4-dimethoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CCC(N)(OC)C=C1
InChIInChI=1S/C8H13NO2/c1-10-7-3-5-8(9,11-2)6-4-7/h3-5H,6,9H2,1-2H3
InChIKeyYTCAUTNHOOXEDG-UHFFFAOYSA-N
XLogP0.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,4-dimethoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,4-dimethoxycyclohexa-2,4-dien-1-amine (CID 66808799) is 1,4-dimethoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,4-dimethoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,4-dimethoxycyclohexa-2,4-dien-1-amine is COC1=CCC(N)(OC)C=C1.
What is the InChIKey of 1,4-dimethoxycyclohexa-2,4-dien-1-amine?
The InChIKey is YTCAUTNHOOXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-10-7-3-5-8(9,11-2)6-4-7/h3-5H,6,9H2,1-2H3.
What are the key properties of 1,4-dimethoxycyclohexa-2,4-dien-1-amine?
1,4-dimethoxycyclohexa-2,4-dien-1-amine has a molecular weight of 155.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 66808799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).