N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline

Name: N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₉BrN₂S — CID 43691850

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline

SMILESBrc1ccc(CNc2cccc(CN3CCCC3)c2)s1

InChIInChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)11-18-14-5-3-4-13(10-14)12-19-8-1-2-9-19/h3-7,10,18H,1-2,8-9,11-12H2

InChIKeyLVACUWHTYBBWSV-UHFFFAOYSA-N

MW351.31 g/mol

LogP4.72

Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline

N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 43691850) has the molecular formula C₁₆H₁₉BrN₂S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name	N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
PubChem CID	43691850
Molecular Formula	C₁₆H₁₉BrN₂S
Molecular Weight	351.31 g/mol
Exact Mass	350.05
IUPAC Name	N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
SMILES	Brc1ccc(CNc2cccc(CN3CCCC3)c2)s1
InChI	InChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)11-18-14-5-3-4-13(10-14)12-19-8-1-2-9-19/h3-7,10,18H,1-2,8-9,11-12H2
InChIKey	LVACUWHTYBBWSV-UHFFFAOYSA-N
XLogP	4.72
TPSA	15.27 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.31
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?

The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline (CID 43691850) is N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline.

What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?

The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline is Brc1ccc(CNc2cccc(CN3CCCC3)c2)s1.

What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?

The InChIKey is LVACUWHTYBBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)11-18-14-5-3-4-13(10-14)12-19-8-1-2-9-19/h3-7,10,18H,1-2,8-9,11-12H2.

What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?

N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 351.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 43691850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 43691850 — identifiers, structure, computed properties (public domain)

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