ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine

C16H26N2 — CID 142939998

IUPACethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine
SMILESCC.CC/C(=C\C=C(/CC)c1cccnc1)CN
InChIInChI=1S/C14H20N2.C2H6/c1-3-12(10-15)7-8-13(4-2)14-6-5-9-16-11-14;1-2/h5-9,11H,3-4,10,15H2,1-2H3;1-2H3/b12-7+,13-8+;
InChIKeyGTYIHLKQZGHKMR-PBBYLEHCSA-N
MW246.40 g/mol
LogP4.20
Rot. Bonds5

About ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine

ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine (PubChem CID 142939998) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine.

Molecular Properties

Compound Nameethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine
PubChem CID142939998
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Nameethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine
SMILESCC.CC/C(=C\C=C(/CC)c1cccnc1)CN
InChIInChI=1S/C14H20N2.C2H6/c1-3-12(10-15)7-8-13(4-2)14-6-5-9-16-11-14;1-2/h5-9,11H,3-4,10,15H2,1-2H3;1-2H3/b12-7+,13-8+;
InChIKeyGTYIHLKQZGHKMR-PBBYLEHCSA-N
XLogP4.20
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine?
The IUPAC name of ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine (CID 142939998) is ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine.
What is the SMILES notation for ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine?
The canonical SMILES for ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine is CC.CC/C(=C\C=C(/CC)c1cccnc1)CN.
What is the InChIKey of ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine?
The InChIKey is GTYIHLKQZGHKMR-PBBYLEHCSA-N. The full InChI is InChI=1S/C14H20N2.C2H6/c1-3-12(10-15)7-8-13(4-2)14-6-5-9-16-11-14;1-2/h5-9,11H,3-4,10,15H2,1-2H3;1-2H3/b12-7+,13-8+;.
What are the key properties of ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine?
ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine has a molecular weight of 246.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-2-ethyl-5-pyridin-3-ylhepta-2,4-dien-1-amine is sourced from PubChem (CID 142939998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).