8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine

C16H17BrN2O — CID 133390364

IUPAC8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine
SMILESBrc1cccc2ccc(NCCC3=CCOCC3)nc12
InChIInChI=1S/C16H17BrN2O/c17-14-3-1-2-13-4-5-15(19-16(13)14)18-9-6-12-7-10-20-11-8-12/h1-5,7H,6,8-11H2,(H,18,19)
InChIKeySEVOYTDPJNHJQB-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.15
Rot. Bonds4

About 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine

8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine (PubChem CID 133390364) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine
PubChem CID133390364
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine
SMILESBrc1cccc2ccc(NCCC3=CCOCC3)nc12
InChIInChI=1S/C16H17BrN2O/c17-14-3-1-2-13-4-5-15(19-16(13)14)18-9-6-12-7-10-20-11-8-12/h1-5,7H,6,8-11H2,(H,18,19)
InChIKeySEVOYTDPJNHJQB-UHFFFAOYSA-N
XLogP4.15
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
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 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine?
The IUPAC name of 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine (CID 133390364) is 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine.
What is the SMILES notation for 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine?
The canonical SMILES for 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine is Brc1cccc2ccc(NCCC3=CCOCC3)nc12.
What is the InChIKey of 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine?
The InChIKey is SEVOYTDPJNHJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-14-3-1-2-13-4-5-15(19-16(13)14)18-9-6-12-7-10-20-11-8-12/h1-5,7H,6,8-11H2,(H,18,19).
What are the key properties of 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine?
8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine has a molecular weight of 333.23 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]quinolin-2-amine is sourced from PubChem (CID 133390364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).