1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine

C8H14N2O2 — CID 172914358

IUPAC1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CCC(N)(OCN)C=C1
InChIInChI=1S/C8H14N2O2/c1-11-7-2-4-8(10,5-3-7)12-6-9/h2-4H,5-6,9-10H2,1H3
InChIKeyNSUSJAVBKNUENV-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.06
Rot. Bonds3

About 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine

1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine (PubChem CID 172914358) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine
PubChem CID172914358
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CCC(N)(OCN)C=C1
InChIInChI=1S/C8H14N2O2/c1-11-7-2-4-8(10,5-3-7)12-6-9/h2-4H,5-6,9-10H2,1H3
InChIKeyNSUSJAVBKNUENV-UHFFFAOYSA-N
XLogP0.06
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.06
H-Bond Donors ≤ 52
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-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine (CID 172914358) is 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine is COC1=CCC(N)(OCN)C=C1.
What is the InChIKey of 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine?
The InChIKey is NSUSJAVBKNUENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-11-7-2-4-8(10,5-3-7)12-6-9/h2-4H,5-6,9-10H2,1H3.
What are the key properties of 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine?
1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine has a molecular weight of 170.21 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethoxy)-4-methoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 172914358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).