2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline

C17H26BrN3 — CID 63167626

IUPAC2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline
SMILESBrc1ccccc1NCCN1CCC(N2CCCCC2)C1
InChIInChI=1S/C17H26BrN3/c18-16-6-2-3-7-17(16)19-9-13-20-12-8-15(14-20)21-10-4-1-5-11-21/h2-3,6-7,15,19H,1,4-5,8-14H2
InChIKeyAXBAFJHHYDYFFI-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.42
Rot. Bonds5

About 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline

2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline (PubChem CID 63167626) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline
PubChem CID63167626
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline
SMILESBrc1ccccc1NCCN1CCC(N2CCCCC2)C1
InChIInChI=1S/C17H26BrN3/c18-16-6-2-3-7-17(16)19-9-13-20-12-8-15(14-20)21-10-4-1-5-11-21/h2-3,6-7,15,19H,1,4-5,8-14H2
InChIKeyAXBAFJHHYDYFFI-UHFFFAOYSA-N
XLogP3.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline (CID 63167626) is 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline is Brc1ccccc1NCCN1CCC(N2CCCCC2)C1.
What is the InChIKey of 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline?
The InChIKey is AXBAFJHHYDYFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c18-16-6-2-3-7-17(16)19-9-13-20-12-8-15(14-20)21-10-4-1-5-11-21/h2-3,6-7,15,19H,1,4-5,8-14H2.
What are the key properties of 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline?
2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline has a molecular weight of 352.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline is sourced from PubChem (CID 63167626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).