2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine

C15H23BrN2O — CID 66479758

IUPAC2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine
SMILESCOCC1CCN(C(CN)c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C15H23BrN2O/c1-11-7-13(3-4-14(11)16)15(8-17)18-6-5-12(9-18)10-19-2/h3-4,7,12,15H,5-6,8-10,17H2,1-2H3
InChIKeyXQWKZWIKZICXDI-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.73
Rot. Bonds5

About 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine

2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine (PubChem CID 66479758) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine
PubChem CID66479758
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine
SMILESCOCC1CCN(C(CN)c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C15H23BrN2O/c1-11-7-13(3-4-14(11)16)15(8-17)18-6-5-12(9-18)10-19-2/h3-4,7,12,15H,5-6,8-10,17H2,1-2H3
InChIKeyXQWKZWIKZICXDI-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine
CID 105405028
2-(3-bromo-4-methylphenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanamine
CID 106586275
2-(4-methoxy-3-methylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanamine
CID 63973443
2-(4-bromo-3-methylphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
CID 66472651
2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanamine
CID 64570685
2-(4-bromo-3-methylphenyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine
CID 79188495
2-(2,5-dimethylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine
CID 64568698
2-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylphenyl)ethanamine
CID 106586372
2-(4,5-dibromofuran-2-yl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanamine
CID 63972477
2-[4-(difluoromethyl)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]ethanamine
CID 106586267
2-[4-(methoxymethyl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanamine
CID 104822316
1-[2-amino-1-(3-bromo-4-methylphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 105404983

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine (CID 66479758) is 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine is COCC1CCN(C(CN)c2ccc(Br)c(C)c2)C1.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine?
The InChIKey is XQWKZWIKZICXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11-7-13(3-4-14(11)16)15(8-17)18-6-5-12(9-18)10-19-2/h3-4,7,12,15H,5-6,8-10,17H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine?
2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine has a molecular weight of 327.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 66479758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).