N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine

C13H22N2O — CID 123358351

IUPACN-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine
SMILES[H]/N=C1CCCC=C/C=C\1CN(C)CCOC
InChIInChI=1S/C13H22N2O/c1-15(9-10-16-2)11-12-7-5-3-4-6-8-13(12)14/h3,5,7,14H,4,6,8-11H2,1-2H3/b5-3?,12-7-,14-13+
InChIKeyMKSBLHZWPZYTIS-UETVCEAESA-N
MW222.33 g/mol
LogP2.25
Rot. Bonds5

About N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine

N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine (PubChem CID 123358351) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine
PubChem CID123358351
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine
SMILES[H]/N=C1CCCC=C/C=C\1CN(C)CCOC
InChIInChI=1S/C13H22N2O/c1-15(9-10-16-2)11-12-7-5-3-4-6-8-13(12)14/h3,5,7,14H,4,6,8-11H2,1-2H3/b5-3?,12-7-,14-13+
InChIKeyMKSBLHZWPZYTIS-UETVCEAESA-N
XLogP2.25
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine with MolForge

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Related Compounds

(2Z)-2-[(2-methylmorpholin-4-yl)methyl]cycloocta-2,4-dien-1-imine
CID 123153923
(2Z)-2-[(3,3-dimethylmorpholin-4-yl)methyl]cycloocta-2,4-dien-1-imine
CID 123165362
(2Z)-2-(morpholin-4-ylmethyl)cycloocta-2,4-dien-1-imine
CID 123288093
(2Z)-2-[(2,6-dimethylmorpholin-4-yl)methyl]cycloocta-2,4-dien-1-imine
CID 123463010
N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-methylbutan-1-amine
CID 123494969
(2Z)-2-[(3-methoxypyrrolidin-1-yl)methyl]cycloocta-2,4-dien-1-imine
CID 123628257
(2Z)-2-[(2,2-dimethylmorpholin-4-yl)methyl]cycloocta-2,4-dien-1-imine
CID 123897761
N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxyethanamine
CID 123909994

Frequently Asked Questions

What is the IUPAC name of N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine (CID 123358351) is N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine is [H]/N=C1CCCC=C/C=C\1CN(C)CCOC.
What is the InChIKey of N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine?
The InChIKey is MKSBLHZWPZYTIS-UETVCEAESA-N. The full InChI is InChI=1S/C13H22N2O/c1-15(9-10-16-2)11-12-7-5-3-4-6-8-13(12)14/h3,5,7,14H,4,6,8-11H2,1-2H3/b5-3?,12-7-,14-13+.
What are the key properties of N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine?
N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine has a molecular weight of 222.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 123358351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).