1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine

C13H18BrFN2 — CID 55169050

IUPAC1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C13H18BrFN2/c1-16-7-10-4-5-17(8-10)9-11-6-12(15)2-3-13(11)14/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyFZYJEZLVDZGAEV-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.63
Rot. Bonds4

About 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine

1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 55169050) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID55169050
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C13H18BrFN2/c1-16-7-10-4-5-17(8-10)9-11-6-12(15)2-3-13(11)14/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyFZYJEZLVDZGAEV-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267587
1-[(2-bromo-5-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905765
1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922355
N-[[1-[(2-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80552381
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
1-[(2-bromo-5-fluorophenyl)methyl]-N-methylpiperidin-3-amine
CID 55086252
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681427
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446
1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910188
3-[(2-bromo-5-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927578
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine (CID 55169050) is 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(Cc2cc(F)ccc2Br)C1.
What is the InChIKey of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is FZYJEZLVDZGAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-16-7-10-4-5-17(8-10)9-11-6-12(15)2-3-13(11)14/h2-3,6,10,16H,4-5,7-9H2,1H3.
What are the key properties of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 301.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 55169050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).