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

C9H15NO2 — CID 130223649

IUPAC(2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=CCC(CN)C(OC)=C1
InChIInChI=1S/C9H15NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h4-5,7H,3,6,10H2,1-2H3
InChIKeyLKOCZZOEHUSWIH-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.03
Rot. Bonds3

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

(2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 130223649) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine
PubChem CID130223649
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=CCC(CN)C(OC)=C1
InChIInChI=1S/C9H15NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h4-5,7H,3,6,10H2,1-2H3
InChIKeyLKOCZZOEHUSWIH-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine (CID 130223649) is (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine is COC1=CCC(CN)C(OC)=C1.
What is the InChIKey of (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is LKOCZZOEHUSWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h4-5,7H,3,6,10H2,1-2H3.
What are the key properties of (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine?
(2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 169.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxycyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 130223649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).