(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine

C12H21NO2 — CID 102648230

IUPAC(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCC/C=C/C1=CCCCO1
InChIInChI=1S/C12H21NO2/c1-14-11-9-13-8-4-2-6-12-7-3-5-10-15-12/h2,6-7,13H,3-5,8-11H2,1H3/b6-2+
InChIKeyGZFXTONRCZGTNP-QHHAFSJGSA-N
MW211.31 g/mol
LogP1.86
Rot. Bonds7

About (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine

(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine (PubChem CID 102648230) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine
PubChem CID102648230
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCC/C=C/C1=CCCCO1
InChIInChI=1S/C12H21NO2/c1-14-11-9-13-8-4-2-6-12-7-3-5-10-15-12/h2,6-7,13H,3-5,8-11H2,1H3/b6-2+
InChIKeyGZFXTONRCZGTNP-QHHAFSJGSA-N
XLogP1.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-1,3-dien-1-yloxy-N-methylethanamine
CID 17920106
2-cyclohexa-1,5-dien-1-yloxy-N,N-diethylethanamine
CID 20156375
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
2-Pent-1-enylmorpholine
CID 68590333
6-[(1Z)-buta-1,3-dienyl]-5-ethyl-3,4-dihydro-2H-1,4-oxazine
CID 87096481
2-[(1E,3E)-octa-1,3-dienyl]morpholine
CID 88282315
(2E,4Z)-N-[2-[(2E,4Z)-1-methoxyhepta-2,4,6-trien-2-yl]oxyethyl]octa-2,4-dien-1-amine
CID 88313578
(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 88931434
2-(2-Cyclohexa-1,5-dien-1-yloxyethylamino)ethanol
CID 89009955
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 123211623
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine (CID 102648230) is (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine is COCCNCC/C=C/C1=CCCCO1.
What is the InChIKey of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine?
The InChIKey is GZFXTONRCZGTNP-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H21NO2/c1-14-11-9-13-8-4-2-6-12-7-3-5-10-15-12/h2,6-7,13H,3-5,8-11H2,1H3/b6-2+.
What are the key properties of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine?
(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine has a molecular weight of 211.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-(2-methoxyethyl)but-3-en-1-amine is sourced from PubChem (CID 102648230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).