4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine

C25H42N2 — CID 143721913

IUPAC4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine
SMILESC/C=C\C=C/C(C)=C(/C)CNC(CCC)CCC.CCc1ccc(N)cc1
InChIInChI=1S/C17H31N.C8H11N/c1-6-9-10-13-15(4)16(5)14-18-17(11-7-2)12-8-3;1-2-7-3-5-8(9)6-4-7/h6,9-10,13,17-18H,7-8,11-12,14H2,1-5H3;3-6H,2,9H2,1H3/b9-6-,13-10-,16-15-;
InChIKeyYNDQHFYNWOPVJC-UVBMMJOSSA-N
MW370.63 g/mol
LogP6.84
Rot. Bonds10

About 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine

4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine (PubChem CID 143721913) has the molecular formula C25H42N2 and a molecular weight of 370.63 g/mol. Its IUPAC name is 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine
PubChem CID143721913
Molecular FormulaC25H42N2
Molecular Weight370.63 g/mol
Exact Mass370.33
IUPAC Name4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine
SMILESC/C=C\C=C/C(C)=C(/C)CNC(CCC)CCC.CCc1ccc(N)cc1
InChIInChI=1S/C17H31N.C8H11N/c1-6-9-10-13-15(4)16(5)14-18-17(11-7-2)12-8-3;1-2-7-3-5-8(9)6-4-7/h6,9-10,13,17-18H,7-8,11-12,14H2,1-5H3;3-6H,2,9H2,1H3/b9-6-,13-10-,16-15-;
InChIKeyYNDQHFYNWOPVJC-UVBMMJOSSA-N
XLogP6.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine?
The IUPAC name of 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine (CID 143721913) is 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine.
What is the SMILES notation for 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine?
The canonical SMILES for 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine is C/C=C\C=C/C(C)=C(/C)CNC(CCC)CCC.CCc1ccc(N)cc1.
What is the InChIKey of 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine?
The InChIKey is YNDQHFYNWOPVJC-UVBMMJOSSA-N. The full InChI is InChI=1S/C17H31N.C8H11N/c1-6-9-10-13-15(4)16(5)14-18-17(11-7-2)12-8-3;1-2-7-3-5-8(9)6-4-7/h6,9-10,13,17-18H,7-8,11-12,14H2,1-5H3;3-6H,2,9H2,1H3/b9-6-,13-10-,16-15-;.
What are the key properties of 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine?
4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine has a molecular weight of 370.63 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylaniline;(2Z,4Z,6Z)-N-heptan-4-yl-2,3-dimethylocta-2,4,6-trien-1-amine is sourced from PubChem (CID 143721913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).