4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline

C16H21N — CID 145059876

IUPAC4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
SMILESC=C(/C=C\C(=C)CCc1ccc(N)cc1)CC
InChIInChI=1S/C16H21N/c1-4-13(2)5-6-14(3)7-8-15-9-11-16(17)12-10-15/h5-6,9-12H,2-4,7-8,17H2,1H3/b6-5-
InChIKeyIXGKITJBODHBRJ-WAYWQWQTSA-N
MW227.35 g/mol
LogP4.28
Rot. Bonds6

About 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline

4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline (PubChem CID 145059876) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline.

Molecular Properties

Compound Name4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
PubChem CID145059876
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
SMILESC=C(/C=C\C(=C)CCc1ccc(N)cc1)CC
InChIInChI=1S/C16H21N/c1-4-13(2)5-6-14(3)7-8-15-9-11-16(17)12-10-15/h5-6,9-12H,2-4,7-8,17H2,1H3/b6-5-
InChIKeyIXGKITJBODHBRJ-WAYWQWQTSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

4-(3-methylbut-3-enyl)aniline
CID 126710999
1-methyl-4-[4-[(4Z)-6-methyl-3-methylidenehepta-4,6-dienyl]phenyl]benzene
CID 145203948
4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline
CID 143639409
(3Z)-1-N-[2-(4-aminophenyl)ethyl]-2-methylidenehexa-3,5-diene-1,5-diamine
CID 144833951
[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252
1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981
1-(4-aminophenyl)nonan-3-one
CID 116605500
3-(4-aminophenyl)-1-cyclopropylpropan-1-one
CID 115605902
1-methyl-4-(3-methylidenepentyl)benzene
CID 18956749
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine
CID 142201217

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline?
The IUPAC name of 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline (CID 145059876) is 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline.
What is the SMILES notation for 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline?
The canonical SMILES for 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline is C=C(/C=C\C(=C)CCc1ccc(N)cc1)CC.
What is the InChIKey of 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline?
The InChIKey is IXGKITJBODHBRJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H21N/c1-4-13(2)5-6-14(3)7-8-15-9-11-16(17)12-10-15/h5-6,9-12H,2-4,7-8,17H2,1H3/b6-5-.
What are the key properties of 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline?
4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline has a molecular weight of 227.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline is sourced from PubChem (CID 145059876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).