1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine

C18H27NO4 — CID 126664792

IUPAC1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine
SMILESCOC1C=CC=CC1(CNCC1(OC)C=CC=CC1OC)OC
InChIInChI=1S/C18H27NO4/c1-20-15-9-5-7-11-17(15,22-3)13-19-14-18(23-4)12-8-6-10-16(18)21-2/h5-12,15-16,19H,13-14H2,1-4H3
InChIKeyIEMYFERNIPEWHH-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.63
Rot. Bonds8

About 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine

1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine (PubChem CID 126664792) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine
PubChem CID126664792
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine
SMILESCOC1C=CC=CC1(CNCC1(OC)C=CC=CC1OC)OC
InChIInChI=1S/C18H27NO4/c1-20-15-9-5-7-11-17(15,22-3)13-19-14-18(23-4)12-8-6-10-16(18)21-2/h5-12,15-16,19H,13-14H2,1-4H3
InChIKeyIEMYFERNIPEWHH-UHFFFAOYSA-N
XLogP1.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methylcyclohexa-1,5-dien-1-yl)methoxymethyl]morpholine
CID 146246707

Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine?
The IUPAC name of 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine (CID 126664792) is 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine?
The canonical SMILES for 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine is COC1C=CC=CC1(CNCC1(OC)C=CC=CC1OC)OC.
What is the InChIKey of 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine?
The InChIKey is IEMYFERNIPEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-20-15-9-5-7-11-17(15,22-3)13-19-14-18(23-4)12-8-6-10-16(18)21-2/h5-12,15-16,19H,13-14H2,1-4H3.
What are the key properties of 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine?
1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine has a molecular weight of 321.42 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-N-[(1,6-dimethoxycyclohexa-2,4-dien-1-yl)methyl]methanamine is sourced from PubChem (CID 126664792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).