N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine

C11H18N2 — CID 88538338

IUPACN-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine
SMILESC/C=C(C)\C=C/C=C/N=C/CNC
InChIInChI=1S/C11H18N2/c1-4-11(2)7-5-6-8-13-10-9-12-3/h4-8,10,12H,9H2,1-3H3/b7-5-,8-6+,11-4-,13-10+
InChIKeyCLRWOYOJZINNQT-IOEDYQMLSA-N
MW178.28 g/mol
LogP2.31
Rot. Bonds5

About N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine

N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine (PubChem CID 88538338) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine.

Molecular Properties

Compound NameN-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine
PubChem CID88538338
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine
SMILESC/C=C(C)\C=C/C=C/N=C/CNC
InChIInChI=1S/C11H18N2/c1-4-11(2)7-5-6-8-13-10-9-12-3/h4-8,10,12H,9H2,1-3H3/b7-5-,8-6+,11-4-,13-10+
InChIKeyCLRWOYOJZINNQT-IOEDYQMLSA-N
XLogP2.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine?
The IUPAC name of N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine (CID 88538338) is N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine.
What is the SMILES notation for N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine?
The canonical SMILES for N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine is C/C=C(C)\C=C/C=C/N=C/CNC.
What is the InChIKey of N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine?
The InChIKey is CLRWOYOJZINNQT-IOEDYQMLSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-11(2)7-5-6-8-13-10-9-12-3/h4-8,10,12H,9H2,1-3H3/b7-5-,8-6+,11-4-,13-10+.
What are the key properties of N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine?
N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine has a molecular weight of 178.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine is sourced from PubChem (CID 88538338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).