N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine

C16H23BrN2O — CID 62580190

IUPACN-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
SMILESCOc1ccc(CN2CCCC2CNC2CC2)cc1Br
InChIInChI=1S/C16H23BrN2O/c1-20-16-7-4-12(9-15(16)17)11-19-8-2-3-14(19)10-18-13-5-6-13/h4,7,9,13-14,18H,2-3,5-6,8,10-11H2,1H3
InChIKeyTUJNYRGXSCYBDF-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.17
Rot. Bonds6

About N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine

N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine (PubChem CID 62580190) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
PubChem CID62580190
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
SMILESCOc1ccc(CN2CCCC2CNC2CC2)cc1Br
InChIInChI=1S/C16H23BrN2O/c1-20-16-7-4-12(9-15(16)17)11-19-8-2-3-14(19)10-18-13-5-6-13/h4,7,9,13-14,18H,2-3,5-6,8,10-11H2,1H3
InChIKeyTUJNYRGXSCYBDF-UHFFFAOYSA-N
XLogP3.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine with MolForge

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62581996
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
N-[[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-2-yl]methyl]cyclopropanamine
CID 62580232
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986057
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
N-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 62580393
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62581260
1-[1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115315996
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 80691067

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine (CID 62580190) is N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine is COc1ccc(CN2CCCC2CNC2CC2)cc1Br.
What is the InChIKey of N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine?
The InChIKey is TUJNYRGXSCYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-20-16-7-4-12(9-15(16)17)11-19-8-2-3-14(19)10-18-13-5-6-13/h4,7,9,13-14,18H,2-3,5-6,8,10-11H2,1H3.
What are the key properties of N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine?
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine has a molecular weight of 339.28 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62580190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).