6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

C16H23BrN2O — CID 60855178

IUPAC6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCCN1CCC(CNC2CCOc3ccc(Br)cc32)C1
InChIInChI=1S/C16H23BrN2O/c1-2-19-7-5-12(11-19)10-18-15-6-8-20-16-4-3-13(17)9-14(15)16/h3-4,9,12,15,18H,2,5-8,10-11H2,1H3
InChIKeyBGTMZYQCDPRVBR-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.20
Rot. Bonds4

About 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 60855178) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID60855178
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCCN1CCC(CNC2CCOc3ccc(Br)cc32)C1
InChIInChI=1S/C16H23BrN2O/c1-2-19-7-5-12(11-19)10-18-15-6-8-20-16-4-3-13(17)9-14(15)16/h3-4,9,12,15,18H,2,5-8,10-11H2,1H3
InChIKeyBGTMZYQCDPRVBR-UHFFFAOYSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 60855178) is 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is CCN1CCC(CNC2CCOc3ccc(Br)cc32)C1.
What is the InChIKey of 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is BGTMZYQCDPRVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-2-19-7-5-12(11-19)10-18-15-6-8-20-16-4-3-13(17)9-14(15)16/h3-4,9,12,15,18H,2,5-8,10-11H2,1H3.
What are the key properties of 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 339.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 60855178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).