2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine

C9H14BrNO — CID 115741993

IUPAC2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine
SMILESC=C(Br)CNCC1=CCCOC1
InChIInChI=1S/C9H14BrNO/c1-8(10)5-11-6-9-3-2-4-12-7-9/h3,11H,1-2,4-7H2
InChIKeyGLKGGYQJIBLTMW-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.83
Rot. Bonds4

About 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine

2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine (PubChem CID 115741993) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine
PubChem CID115741993
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine
SMILESC=C(Br)CNCC1=CCCOC1
InChIInChI=1S/C9H14BrNO/c1-8(10)5-11-6-9-3-2-4-12-7-9/h3,11H,1-2,4-7H2
InChIKeyGLKGGYQJIBLTMW-UHFFFAOYSA-N
XLogP1.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-fluoropropan-1-amine
CID 115742343
[(5,6-dihydro-2H-pyran-3-yl)methyl](methyl)amine
CID 53399302
5-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716252
N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
CID 115674325
N-(3,6-dihydro-2H-pyran-5-ylmethyl)ethanamine
CID 115674359
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethoxypropan-1-amine
CID 115741724
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylpropan-1-amine
CID 115741733
N-(3,6-dihydro-2H-pyran-5-ylmethyl)butan-1-amine
CID 115741734
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methoxypropan-1-amine
CID 115741744
(E)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)pent-3-en-1-amine
CID 115742078
2-chloro-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine
CID 115742132
N-(3,6-dihydro-2H-pyran-5-ylmethyl)but-2-yn-1-amine
CID 115866313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine (CID 115741993) is 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine is C=C(Br)CNCC1=CCCOC1.
What is the InChIKey of 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine?
The InChIKey is GLKGGYQJIBLTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-8(10)5-11-6-9-3-2-4-12-7-9/h3,11H,1-2,4-7H2.
What are the key properties of 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine?
2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine has a molecular weight of 232.12 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 115741993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).