4-octylaniline;(3E)-penta-1,3-diene

C19H31N — CID 143848272

IUPAC4-octylaniline;(3E)-penta-1,3-diene
SMILESC=C/C=C/C.CCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C14H23N.C5H8/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-3-5-4-2/h9-12H,2-8,15H2,1H3;3-5H,1H2,2H3/b;5-4+
InChIKeyXLVIFESVEBCIBS-RCKHEGBHSA-N
MW273.46 g/mol
LogP5.92
Rot. Bonds8

About 4-octylaniline;(3E)-penta-1,3-diene

4-octylaniline;(3E)-penta-1,3-diene (PubChem CID 143848272) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 4-octylaniline;(3E)-penta-1,3-diene.

Molecular Properties

Compound Name4-octylaniline;(3E)-penta-1,3-diene
PubChem CID143848272
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name4-octylaniline;(3E)-penta-1,3-diene
SMILESC=C/C=C/C.CCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C14H23N.C5H8/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-3-5-4-2/h9-12H,2-8,15H2,1H3;3-5H,1H2,2H3/b;5-4+
InChIKeyXLVIFESVEBCIBS-RCKHEGBHSA-N
XLogP5.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;ethane;4-octylaniline
CID 143848294
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
1-but-3-enyl-4-hexylbenzene
CID 91077567
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
1-butyl-4-nonylbenzene
CID 59545302
1-hexyl-4-prop-2-enylbenzene
CID 91099375
1-decyl-4-oct-7-enylbenzene
CID 91553239
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096

Frequently Asked Questions

What is the IUPAC name of 4-octylaniline;(3E)-penta-1,3-diene?
The IUPAC name of 4-octylaniline;(3E)-penta-1,3-diene (CID 143848272) is 4-octylaniline;(3E)-penta-1,3-diene.
What is the SMILES notation for 4-octylaniline;(3E)-penta-1,3-diene?
The canonical SMILES for 4-octylaniline;(3E)-penta-1,3-diene is C=C/C=C/C.CCCCCCCCc1ccc(N)cc1.
What is the InChIKey of 4-octylaniline;(3E)-penta-1,3-diene?
The InChIKey is XLVIFESVEBCIBS-RCKHEGBHSA-N. The full InChI is InChI=1S/C14H23N.C5H8/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-3-5-4-2/h9-12H,2-8,15H2,1H3;3-5H,1H2,2H3/b;5-4+.
What are the key properties of 4-octylaniline;(3E)-penta-1,3-diene?
4-octylaniline;(3E)-penta-1,3-diene has a molecular weight of 273.46 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylaniline;(3E)-penta-1,3-diene is sourced from PubChem (CID 143848272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).