(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine

C9H15NO2 — CID 147667360

IUPAC(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1=C(OC)CCC(CN)=C1
InChIInChI=1S/C9H15NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h5H,3-4,6,10H2,1-2H3
InChIKeyGMOJXTBALLSESI-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.17
Rot. Bonds3

About (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine

(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 147667360) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine
PubChem CID147667360
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1=C(OC)CCC(CN)=C1
InChIInChI=1S/C9H15NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h5H,3-4,6,10H2,1-2H3
InChIKeyGMOJXTBALLSESI-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-Methoxy-6-methyl-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 148488286
(4-Methoxycyclohexa-1,3-dien-1-yl)methanamine
CID 66581252
(2,4-Dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine
CID 89121365
(6-Methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 89270761
(4-Ethoxy-3-methylcyclohexa-1,3-dien-1-yl)methanamine
CID 89418548
(3,4,5-Trimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 123239183
6,7-Dihydro-1,3-benzodioxol-5-ylmethanamine
CID 123776275
(2,4-Dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine
CID 132037333
2-(4,5-Dimethoxy-2-methylcyclohexa-2,4-dien-1-yl)ethanamine
CID 135214249
2-(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)ethanamine;molecular hydrogen
CID 141927472
(3,5-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 142053027
[(6E)-2-methoxy-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methanamine
CID 142217188

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine (CID 147667360) is (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine is COC1=C(OC)CCC(CN)=C1.
What is the InChIKey of (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is GMOJXTBALLSESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h5H,3-4,6,10H2,1-2H3.
What are the key properties of (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine?
(3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 169.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxycyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 147667360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).