1,4,5-trimethoxycyclohexa-2,4-dien-1-amine

C9H15NO3 — CID 151248003

IUPAC1,4,5-trimethoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=C(OC)CC(N)(OC)C=C1
InChIInChI=1S/C9H15NO3/c1-11-7-4-5-9(10,13-3)6-8(7)12-2/h4-5H,6,10H2,1-3H3
InChIKeyNRSDYYGAXNUKSR-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.75
Rot. Bonds3

About 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine

1,4,5-trimethoxycyclohexa-2,4-dien-1-amine (PubChem CID 151248003) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,4,5-trimethoxycyclohexa-2,4-dien-1-amine
PubChem CID151248003
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1,4,5-trimethoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=C(OC)CC(N)(OC)C=C1
InChIInChI=1S/C9H15NO3/c1-11-7-4-5-9(10,13-3)6-8(7)12-2/h4-5H,6,10H2,1-3H3
InChIKeyNRSDYYGAXNUKSR-UHFFFAOYSA-N
XLogP0.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine (CID 151248003) is 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine is COC1=C(OC)CC(N)(OC)C=C1.
What is the InChIKey of 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine?
The InChIKey is NRSDYYGAXNUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-11-7-4-5-9(10,13-3)6-8(7)12-2/h4-5H,6,10H2,1-3H3.
What are the key properties of 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine?
1,4,5-trimethoxycyclohexa-2,4-dien-1-amine has a molecular weight of 185.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 151248003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).