N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline

C13H13N — CID 170309596

IUPACN-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline
SMILESC=CC#C/C(=C\C)Nc1ccccc1
InChIInChI=1S/C13H13N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3-4,6-8,10-11,14H,1H2,2H3/b12-4+
InChIKeyNPBWIEMQRLIIFK-UUILKARUSA-N
MW183.25 g/mol
LogP3.19
Rot. Bonds2

About N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline

N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline (PubChem CID 170309596) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline.

Molecular Properties

Compound NameN-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline
PubChem CID170309596
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC NameN-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline
SMILESC=CC#C/C(=C\C)Nc1ccccc1
InChIInChI=1S/C13H13N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3-4,6-8,10-11,14H,1H2,2H3/b12-4+
InChIKeyNPBWIEMQRLIIFK-UUILKARUSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline?
The IUPAC name of N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline (CID 170309596) is N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline.
What is the SMILES notation for N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline?
The canonical SMILES for N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline is C=CC#C/C(=C\C)Nc1ccccc1.
What is the InChIKey of N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline?
The InChIKey is NPBWIEMQRLIIFK-UUILKARUSA-N. The full InChI is InChI=1S/C13H13N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3-4,6-8,10-11,14H,1H2,2H3/b12-4+.
What are the key properties of N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline?
N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline has a molecular weight of 183.25 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline is sourced from PubChem (CID 170309596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).