2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine

C15H21N3 — CID 118186576

IUPAC2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine
SMILESC=C(CN)/C1=C/C=C\CN/C(C(=C)/C=C\C)=N\C1
InChIInChI=1S/C15H21N3/c1-4-7-12(2)15-17-9-6-5-8-14(11-18-15)13(3)10-16/h4-8H,2-3,9-11,16H2,1H3,(H,17,18)/b6-5-,7-4-,14-8+
InChIKeyIVBHMINKBHBZEU-VFTNOIBMSA-N
MW243.35 g/mol
LogP2.12
Rot. Bonds4

About 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine

2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine (PubChem CID 118186576) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine
PubChem CID118186576
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine
SMILESC=C(CN)/C1=C/C=C\CN/C(C(=C)/C=C\C)=N\C1
InChIInChI=1S/C15H21N3/c1-4-7-12(2)15-17-9-6-5-8-14(11-18-15)13(3)10-16/h4-8H,2-3,9-11,16H2,1H3,(H,17,18)/b6-5-,7-4-,14-8+
InChIKeyIVBHMINKBHBZEU-VFTNOIBMSA-N
XLogP2.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine?
The IUPAC name of 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine (CID 118186576) is 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine?
The canonical SMILES for 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine is C=C(CN)/C1=C/C=C\CN/C(C(=C)/C=C\C)=N\C1.
What is the InChIKey of 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine?
The InChIKey is IVBHMINKBHBZEU-VFTNOIBMSA-N. The full InChI is InChI=1S/C15H21N3/c1-4-7-12(2)15-17-9-6-5-8-14(11-18-15)13(3)10-16/h4-8H,2-3,9-11,16H2,1H3,(H,17,18)/b6-5-,7-4-,14-8+.
What are the key properties of 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine?
2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine has a molecular weight of 243.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine is sourced from PubChem (CID 118186576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).