N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine

C11H19NO — CID 142861701

IUPACN-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine
SMILESC=CCC=C/C=C(\C)COCNC
InChIInChI=1S/C11H19NO/c1-4-5-6-7-8-11(2)9-13-10-12-3/h4,6-8,12H,1,5,9-10H2,2-3H3/b7-6?,11-8+
InChIKeyYCRAIOPOIYIJMI-HIRHDMDCSA-N
MW181.28 g/mol
LogP2.26
Rot. Bonds7

About N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine

N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine (PubChem CID 142861701) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine
PubChem CID142861701
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC NameN-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine
SMILESC=CCC=C/C=C(\C)COCNC
InChIInChI=1S/C11H19NO/c1-4-5-6-7-8-11(2)9-13-10-12-3/h4,6-8,12H,1,5,9-10H2,2-3H3/b7-6?,11-8+
InChIKeyYCRAIOPOIYIJMI-HIRHDMDCSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine?
The IUPAC name of N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine (CID 142861701) is N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine.
What is the SMILES notation for N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine?
The canonical SMILES for N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine is C=CCC=C/C=C(\C)COCNC.
What is the InChIKey of N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine?
The InChIKey is YCRAIOPOIYIJMI-HIRHDMDCSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-5-6-7-8-11(2)9-13-10-12-3/h4,6-8,12H,1,5,9-10H2,2-3H3/b7-6?,11-8+.
What are the key properties of N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine?
N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine has a molecular weight of 181.28 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(2E)-2-methylocta-2,4,7-trienoxy]methanamine is sourced from PubChem (CID 142861701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).