buta-1,3-diene;ethane;4-octylaniline

C20H35N — CID 143848294

IUPACbuta-1,3-diene;ethane;4-octylaniline
SMILESC=CC=C.CC.CCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C14H23N.C4H6.C2H6/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-3-4-2;1-2/h9-12H,2-8,15H2,1H3;3-4H,1-2H2;1-2H3
InChIKeyPCMXNECQDFLWGO-UHFFFAOYSA-N
MW289.51 g/mol
LogP6.56
Rot. Bonds8

About buta-1,3-diene;ethane;4-octylaniline

buta-1,3-diene;ethane;4-octylaniline (PubChem CID 143848294) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is buta-1,3-diene;ethane;4-octylaniline.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;4-octylaniline
PubChem CID143848294
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Namebuta-1,3-diene;ethane;4-octylaniline
SMILESC=CC=C.CC.CCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C14H23N.C4H6.C2H6/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-3-4-2;1-2/h9-12H,2-8,15H2,1H3;3-4H,1-2H2;1-2H3
InChIKeyPCMXNECQDFLWGO-UHFFFAOYSA-N
XLogP6.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 56.56
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

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CID 571906
4-octylaniline;(3E)-penta-1,3-diene
CID 143848272
4-[2-(4-pentylphenyl)ethyl]aniline
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4-[(4-octadecylphenyl)methyl]aniline
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1-but-3-enyl-4-hexylbenzene
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1-decyl-4-hex-5-enylbenzene
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1-decyl-4-oct-7-enylbenzene
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4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
1-butyl-4-nonylbenzene
CID 59545302
1-hexyl-4-prop-2-enylbenzene
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1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;4-octylaniline?
The IUPAC name of buta-1,3-diene;ethane;4-octylaniline (CID 143848294) is buta-1,3-diene;ethane;4-octylaniline.
What is the SMILES notation for buta-1,3-diene;ethane;4-octylaniline?
The canonical SMILES for buta-1,3-diene;ethane;4-octylaniline is C=CC=C.CC.CCCCCCCCc1ccc(N)cc1.
What is the InChIKey of buta-1,3-diene;ethane;4-octylaniline?
The InChIKey is PCMXNECQDFLWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N.C4H6.C2H6/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-3-4-2;1-2/h9-12H,2-8,15H2,1H3;3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;ethane;4-octylaniline?
buta-1,3-diene;ethane;4-octylaniline has a molecular weight of 289.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;4-octylaniline is sourced from PubChem (CID 143848294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).