(2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine

C9H15NO2 — CID 123697876

IUPAC(2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=CC=CC(OC)C1CN
InChIInChI=1S/C9H15NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5,7-8H,6,10H2,1-2H3
InChIKeySDFKTDNSSDSESO-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.68
Rot. Bonds3

About (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine

(2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 123697876) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine
PubChem CID123697876
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=CC=CC(OC)C1CN
InChIInChI=1S/C9H15NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5,7-8H,6,10H2,1-2H3
InChIKeySDFKTDNSSDSESO-UHFFFAOYSA-N
XLogP0.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine (CID 123697876) is (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine is COC1=CC=CC(OC)C1CN.
What is the InChIKey of (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is SDFKTDNSSDSESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5,7-8H,6,10H2,1-2H3.
What are the key properties of (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
(2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 169.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxycyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 123697876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).