4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline

C17H27N3 — CID 174484242

IUPAC4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline
SMILES[H]/N=C/C(C/C(CCC)=N/[H])C(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H27N3/c1-5-6-16(19)11-15(12-18)13(2)14-7-9-17(10-8-14)20(3)4/h7-10,12-13,15,18-19H,5-6,11H2,1-4H3/b18-12+,19-16+
InChIKeyXELNYTARCGPDIZ-WBLKYFKXSA-N
MW273.42 g/mol
LogP4.33
Rot. Bonds8

About 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline

4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline (PubChem CID 174484242) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline
PubChem CID174484242
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline
SMILES[H]/N=C/C(C/C(CCC)=N/[H])C(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H27N3/c1-5-6-16(19)11-15(12-18)13(2)14-7-9-17(10-8-14)20(3)4/h7-10,12-13,15,18-19H,5-6,11H2,1-4H3/b18-12+,19-16+
InChIKeyXELNYTARCGPDIZ-WBLKYFKXSA-N
XLogP4.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline (CID 174484242) is 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline is [H]/N=C/C(C/C(CCC)=N/[H])C(C)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline?
The InChIKey is XELNYTARCGPDIZ-WBLKYFKXSA-N. The full InChI is InChI=1S/C17H27N3/c1-5-6-16(19)11-15(12-18)13(2)14-7-9-17(10-8-14)20(3)4/h7-10,12-13,15,18-19H,5-6,11H2,1-4H3/b18-12+,19-16+.
What are the key properties of 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline?
4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline has a molecular weight of 273.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-imino-3-methanimidoyloctan-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 174484242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).