3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine

C19H27N3O — CID 129084134

IUPAC3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine
SMILESC=CC1=CC(C)=CN(C(C(=C)NCC2(N)COC2)=C(C)C)C1=C
InChIInChI=1S/C19H27N3O/c1-7-17-8-14(4)9-22(16(17)6)18(13(2)3)15(5)21-10-19(20)11-23-12-19/h7-9,21H,1,5-6,10-12,20H2,2-4H3
InChIKeyQGWCTAWENUXWFK-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.96
Rot. Bonds6

About 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine

3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine (PubChem CID 129084134) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine
PubChem CID129084134
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine
SMILESC=CC1=CC(C)=CN(C(C(=C)NCC2(N)COC2)=C(C)C)C1=C
InChIInChI=1S/C19H27N3O/c1-7-17-8-14(4)9-22(16(17)6)18(13(2)3)15(5)21-10-19(20)11-23-12-19/h7-9,21H,1,5-6,10-12,20H2,2-4H3
InChIKeyQGWCTAWENUXWFK-UHFFFAOYSA-N
XLogP2.96
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 135181463
CID 135181463
CID 173058020
CID 173058020
CID 173738665
CID 173738665

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine?
The IUPAC name of 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine (CID 129084134) is 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine.
What is the SMILES notation for 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine?
The canonical SMILES for 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine is C=CC1=CC(C)=CN(C(C(=C)NCC2(N)COC2)=C(C)C)C1=C.
What is the InChIKey of 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine?
The InChIKey is QGWCTAWENUXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-7-17-8-14(4)9-22(16(17)6)18(13(2)3)15(5)21-10-19(20)11-23-12-19/h7-9,21H,1,5-6,10-12,20H2,2-4H3.
What are the key properties of 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine?
3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine has a molecular weight of 313.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)-4-methylpenta-1,3-dien-2-yl]amino]methyl]oxetan-3-amine is sourced from PubChem (CID 129084134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).