3-(ethyliminomethyl)-N-heptyl-2-methylaniline

C17H28N2 — CID 126690399

IUPAC3-(ethyliminomethyl)-N-heptyl-2-methylaniline
SMILESCCCCCCCNc1cccc(/C=N/CC)c1C
InChIInChI=1S/C17H28N2/c1-4-6-7-8-9-13-19-17-12-10-11-16(15(17)3)14-18-5-2/h10-12,14,19H,4-9,13H2,1-3H3/b18-14+
InChIKeyQRBWGRJLOURQPH-NBVRZTHBSA-N
MW260.43 g/mol
LogP4.82
Rot. Bonds9

About 3-(ethyliminomethyl)-N-heptyl-2-methylaniline

3-(ethyliminomethyl)-N-heptyl-2-methylaniline (PubChem CID 126690399) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-(ethyliminomethyl)-N-heptyl-2-methylaniline.

Molecular Properties

Compound Name3-(ethyliminomethyl)-N-heptyl-2-methylaniline
PubChem CID126690399
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-(ethyliminomethyl)-N-heptyl-2-methylaniline
SMILESCCCCCCCNc1cccc(/C=N/CC)c1C
InChIInChI=1S/C17H28N2/c1-4-6-7-8-9-13-19-17-12-10-11-16(15(17)3)14-18-5-2/h10-12,14,19H,4-9,13H2,1-3H3/b18-14+
InChIKeyQRBWGRJLOURQPH-NBVRZTHBSA-N
XLogP4.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethyl)-N-heptyl-2-methylaniline?
The IUPAC name of 3-(ethyliminomethyl)-N-heptyl-2-methylaniline (CID 126690399) is 3-(ethyliminomethyl)-N-heptyl-2-methylaniline.
What is the SMILES notation for 3-(ethyliminomethyl)-N-heptyl-2-methylaniline?
The canonical SMILES for 3-(ethyliminomethyl)-N-heptyl-2-methylaniline is CCCCCCCNc1cccc(/C=N/CC)c1C.
What is the InChIKey of 3-(ethyliminomethyl)-N-heptyl-2-methylaniline?
The InChIKey is QRBWGRJLOURQPH-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-6-7-8-9-13-19-17-12-10-11-16(15(17)3)14-18-5-2/h10-12,14,19H,4-9,13H2,1-3H3/b18-14+.
What are the key properties of 3-(ethyliminomethyl)-N-heptyl-2-methylaniline?
3-(ethyliminomethyl)-N-heptyl-2-methylaniline has a molecular weight of 260.43 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethyl)-N-heptyl-2-methylaniline is sourced from PubChem (CID 126690399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).