(4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine

C12H21NO2 — CID 123796005

IUPAC(4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine
SMILESCOC1=CCC(CN)CC(C)C=C1OC
InChIInChI=1S/C12H21NO2/c1-9-6-10(8-13)4-5-11(14-2)12(7-9)15-3/h5,7,9-10H,4,6,8,13H2,1-3H3
InChIKeyJPWUKFPJMWSOGU-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.05
Rot. Bonds3

About (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine

(4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine (PubChem CID 123796005) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine.

Molecular Properties

Compound Name(4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine
PubChem CID123796005
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name(4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine
SMILESCOC1=CCC(CN)CC(C)C=C1OC
InChIInChI=1S/C12H21NO2/c1-9-6-10(8-13)4-5-11(14-2)12(7-9)15-3/h5,7,9-10H,4,6,8,13H2,1-3H3
InChIKeyJPWUKFPJMWSOGU-UHFFFAOYSA-N
XLogP2.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine?
The IUPAC name of (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine (CID 123796005) is (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine.
What is the SMILES notation for (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine?
The canonical SMILES for (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine is COC1=CCC(CN)CC(C)C=C1OC.
What is the InChIKey of (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine?
The InChIKey is JPWUKFPJMWSOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-6-10(8-13)4-5-11(14-2)12(7-9)15-3/h5,7,9-10H,4,6,8,13H2,1-3H3.
What are the key properties of (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine?
(4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine has a molecular weight of 211.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-7-methylcycloocta-3,5-dien-1-yl)methanamine is sourced from PubChem (CID 123796005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).