2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline

C13H15N — CID 144768170

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
SMILESC=C/C(=C\C=C/C)c1ccccc1N
InChIInChI=1S/C13H15N/c1-3-5-8-11(4-2)12-9-6-7-10-13(12)14/h3-10H,2,14H2,1H3/b5-3-,11-8+
InChIKeyYWJRKUCPRVXIQJ-NJHUYJSNSA-N
MW185.27 g/mol
LogP3.41
Rot. Bonds3

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline (PubChem CID 144768170) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
PubChem CID144768170
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
SMILESC=C/C(=C\C=C/C)c1ccccc1N
InChIInChI=1S/C13H15N/c1-3-5-8-11(4-2)12-9-6-7-10-13(12)14/h3-10H,2,14H2,1H3/b5-3-,11-8+
InChIKeyYWJRKUCPRVXIQJ-NJHUYJSNSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9,9-dimethylfluorene;methane
CID 142508908
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 145073918
ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine
CID 145428630
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol
CID 144804055
[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone
CID 89133267
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
CID 144761623
2-[(2E,4Z)-2-naphthalen-1-ylhexa-2,4-dienyl]aniline
CID 144856241
5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
CID 130452753

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline (CID 144768170) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline is C=C/C(=C\C=C/C)c1ccccc1N.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline?
The InChIKey is YWJRKUCPRVXIQJ-NJHUYJSNSA-N. The full InChI is InChI=1S/C13H15N/c1-3-5-8-11(4-2)12-9-6-7-10-13(12)14/h3-10H,2,14H2,1H3/b5-3-,11-8+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline has a molecular weight of 185.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline is sourced from PubChem (CID 144768170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).