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

C16H23BrN2O — CID 64597589

IUPACN-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine
SMILESCOCC1CCN(c2cc(Br)ccc2CNC2CC2)C1
InChIInChI=1S/C16H23BrN2O/c1-20-11-12-6-7-19(10-12)16-8-14(17)3-2-13(16)9-18-15-4-5-15/h2-3,8,12,15,18H,4-7,9-11H2,1H3
InChIKeyMCLRGDVRLPUZPH-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.17
Rot. Bonds6

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

N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine (PubChem CID 64597589) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine
PubChem CID64597589
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine
SMILESCOCC1CCN(c2cc(Br)ccc2CNC2CC2)C1
InChIInChI=1S/C16H23BrN2O/c1-20-11-12-6-7-19(10-12)16-8-14(17)3-2-13(16)9-18-15-4-5-15/h2-3,8,12,15,18H,4-7,9-11H2,1H3
InChIKeyMCLRGDVRLPUZPH-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

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Related Compounds

N-[[4-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 103535831
N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine
CID 63972340
1-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586310
N-[[2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]cyclopropanamine
CID 63972921
1-[1-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]piperidin-4-yl]ethanol
CID 106836686
2-[1-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798516
N-[(4-bromo-2-piperidin-1-ylphenyl)methyl]cyclopentanamine
CID 170453756
N-[[4-bromo-2-(1,3-dihydroisoindol-2-yl)phenyl]methyl]cyclopropanamine
CID 62205571
1-[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]-N-methylmethanamine
CID 114851558
1-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356996
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 55153715
N-[[1-(2,4-dibromophenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62511468

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine (CID 64597589) is N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine is COCC1CCN(c2cc(Br)ccc2CNC2CC2)C1.
What is the InChIKey of N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine?
The InChIKey is MCLRGDVRLPUZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-20-11-12-6-7-19(10-12)16-8-14(17)3-2-13(16)9-18-15-4-5-15/h2-3,8,12,15,18H,4-7,9-11H2,1H3.
What are the key properties of N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine?
N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]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-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 64597589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).