3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline

C13H17N — CID 88997026

IUPAC3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline
SMILESC/C=C\C=C/C(C)c1cccc(N)c1
InChIInChI=1S/C13H17N/c1-3-4-5-7-11(2)12-8-6-9-13(14)10-12/h3-11H,14H2,1-2H3/b4-3-,7-5-
InChIKeyOFQAMVLHKSPICP-MRWCJKGFSA-N
MW187.29 g/mol
LogP3.50
Rot. Bonds3

About 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline

3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline (PubChem CID 88997026) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline.

Molecular Properties

Compound Name3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline
PubChem CID88997026
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline
SMILESC/C=C\C=C/C(C)c1cccc(N)c1
InChIInChI=1S/C13H17N/c1-3-4-5-7-11(2)12-8-6-9-13(14)10-12/h3-11H,14H2,1-2H3/b4-3-,7-5-
InChIKeyOFQAMVLHKSPICP-MRWCJKGFSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline?
The IUPAC name of 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline (CID 88997026) is 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline.
What is the SMILES notation for 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline?
The canonical SMILES for 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline is C/C=C\C=C/C(C)c1cccc(N)c1.
What is the InChIKey of 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline?
The InChIKey is OFQAMVLHKSPICP-MRWCJKGFSA-N. The full InChI is InChI=1S/C13H17N/c1-3-4-5-7-11(2)12-8-6-9-13(14)10-12/h3-11H,14H2,1-2H3/b4-3-,7-5-.
What are the key properties of 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline?
3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline has a molecular weight of 187.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5Z)-hepta-3,5-dien-2-yl]aniline is sourced from PubChem (CID 88997026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).