5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine

C15H27N3 — CID 89260938

IUPAC5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine
SMILESC=C(/C=C(/C)C1=C(N)CCNCC1)N(CC)CC
InChIInChI=1S/C15H27N3/c1-5-18(6-2)13(4)11-12(3)14-7-9-17-10-8-15(14)16/h11,17H,4-10,16H2,1-3H3/b12-11-
InChIKeyACCHAKXCMHHQAB-QXMHVHEDSA-N
MW249.40 g/mol
LogP2.38
Rot. Bonds5

About 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine

5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine (PubChem CID 89260938) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine.

Molecular Properties

Compound Name5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine
PubChem CID89260938
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine
SMILESC=C(/C=C(/C)C1=C(N)CCNCC1)N(CC)CC
InChIInChI=1S/C15H27N3/c1-5-18(6-2)13(4)11-12(3)14-7-9-17-10-8-15(14)16/h11,17H,4-10,16H2,1-3H3/b12-11-
InChIKeyACCHAKXCMHHQAB-QXMHVHEDSA-N
XLogP2.38
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.38
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 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine?
The IUPAC name of 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine (CID 89260938) is 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine.
What is the SMILES notation for 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine?
The canonical SMILES for 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine is C=C(/C=C(/C)C1=C(N)CCNCC1)N(CC)CC.
What is the InChIKey of 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine?
The InChIKey is ACCHAKXCMHHQAB-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H27N3/c1-5-18(6-2)13(4)11-12(3)14-7-9-17-10-8-15(14)16/h11,17H,4-10,16H2,1-3H3/b12-11-.
What are the key properties of 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine?
5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine has a molecular weight of 249.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-4-(diethylamino)penta-2,4-dien-2-yl]-2,3,6,7-tetrahydro-1H-azepin-4-amine is sourced from PubChem (CID 89260938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).