4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine

C17H29F2N3 — CID 130183312

IUPAC4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine
SMILESC=C(N)CC(=C)N1CC(CCN)=CC(CCCC(C)(F)F)C1
InChIInChI=1S/C17H29F2N3/c1-13(21)9-14(2)22-11-15(5-4-7-17(3,18)19)10-16(12-22)6-8-20/h10,15H,1-2,4-9,11-12,20-21H2,3H3
InChIKeyJLSJWXPPUJNSOL-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.40
Rot. Bonds9

About 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine

4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine (PubChem CID 130183312) has the molecular formula C17H29F2N3 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine
PubChem CID130183312
Molecular FormulaC17H29F2N3
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine
SMILESC=C(N)CC(=C)N1CC(CCN)=CC(CCCC(C)(F)F)C1
InChIInChI=1S/C17H29F2N3/c1-13(21)9-14(2)22-11-15(5-4-7-17(3,18)19)10-16(12-22)6-8-20/h10,15H,1-2,4-9,11-12,20-21H2,3H3
InChIKeyJLSJWXPPUJNSOL-UHFFFAOYSA-N
XLogP3.40
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine?
The IUPAC name of 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine (CID 130183312) is 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine.
What is the SMILES notation for 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine?
The canonical SMILES for 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine is C=C(N)CC(=C)N1CC(CCN)=CC(CCCC(C)(F)F)C1.
What is the InChIKey of 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine?
The InChIKey is JLSJWXPPUJNSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N3/c1-13(21)9-14(2)22-11-15(5-4-7-17(3,18)19)10-16(12-22)6-8-20/h10,15H,1-2,4-9,11-12,20-21H2,3H3.
What are the key properties of 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine?
4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine has a molecular weight of 313.44 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)-3-(4,4-difluoropentyl)-3,6-dihydro-2H-pyridin-1-yl]penta-1,4-dien-2-amine is sourced from PubChem (CID 130183312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).