[5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

C14H21BrN2O — CID 117498585

IUPAC[5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1cccc(Br)c1C1CC(CN)CN1C
InChIInChI=1S/C14H21BrN2O/c1-17-8-10(7-16)6-13(17)14-11(9-18-2)4-3-5-12(14)15/h3-5,10,13H,6-9,16H2,1-2H3
InChIKeyKTBVNMKUMCACJS-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.55
Rot. Bonds4

About [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117498585) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117498585
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name[5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1cccc(Br)c1C1CC(CN)CN1C
InChIInChI=1S/C14H21BrN2O/c1-17-8-10(7-16)6-13(17)14-11(9-18-2)4-3-5-12(14)15/h3-5,10,13H,6-9,16H2,1-2H3
InChIKeyKTBVNMKUMCACJS-UHFFFAOYSA-N
XLogP2.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117498585) is [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is COCc1cccc(Br)c1C1CC(CN)CN1C.
What is the InChIKey of [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is KTBVNMKUMCACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17-8-10(7-16)6-13(17)14-11(9-18-2)4-3-5-12(14)15/h3-5,10,13H,6-9,16H2,1-2H3.
What are the key properties of [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 313.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-bromo-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117498585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).