[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine

C15H23BrN2 — CID 66479694

IUPAC[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine
SMILESCCCN1CCC(CN)C1c1ccc(Br)c(C)c1
InChIInChI=1S/C15H23BrN2/c1-3-7-18-8-6-13(10-17)15(18)12-4-5-14(16)11(2)9-12/h4-5,9,13,15H,3,6-8,10,17H2,1-2H3
InChIKeyXAPUHMNHCHRPSD-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.49
Rot. Bonds4

About [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine

[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine (PubChem CID 66479694) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine
PubChem CID66479694
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine
SMILESCCCN1CCC(CN)C1c1ccc(Br)c(C)c1
InChIInChI=1S/C15H23BrN2/c1-3-7-18-8-6-13(10-17)15(18)12-4-5-14(16)11(2)9-12/h4-5,9,13,15H,3,6-8,10,17H2,1-2H3
InChIKeyXAPUHMNHCHRPSD-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine?
The IUPAC name of [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine (CID 66479694) is [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine is CCCN1CCC(CN)C1c1ccc(Br)c(C)c1.
What is the InChIKey of [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine?
The InChIKey is XAPUHMNHCHRPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-7-18-8-6-13(10-17)15(18)12-4-5-14(16)11(2)9-12/h4-5,9,13,15H,3,6-8,10,17H2,1-2H3.
What are the key properties of [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine?
[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine has a molecular weight of 311.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 66479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).