N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline

C16H19BrN2S — CID 60943943

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
SMILESCC(Nc1cccc(N2CCCC2)c1)c1sccc1Br
InChIInChI=1S/C16H19BrN2S/c1-12(16-15(17)7-10-20-16)18-13-5-4-6-14(11-13)19-8-2-3-9-19/h4-7,10-12,18H,2-3,8-9H2,1H3
InChIKeyIAEYTSDHXXMZCR-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.28
Rot. Bonds4

About N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline

N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline (PubChem CID 60943943) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
PubChem CID60943943
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
SMILESCC(Nc1cccc(N2CCCC2)c1)c1sccc1Br
InChIInChI=1S/C16H19BrN2S/c1-12(16-15(17)7-10-20-16)18-13-5-4-6-14(11-13)19-8-2-3-9-19/h4-7,10-12,18H,2-3,8-9H2,1H3
InChIKeyIAEYTSDHXXMZCR-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]-1,3-oxazolidin-2-one
CID 43787438
3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]cyclopropanecarboxamide
CID 43766323
N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
CID 63990671
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
CID 63477114
N-[1-(furan-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 54863773
2-[1-(3-pyrrolidin-1-ylanilino)ethyl]phenol
CID 60943568
N-[1-(3-methylthiophen-2-yl)ethyl]-4-piperidin-1-ylaniline
CID 63992461
3-pyrrolidin-1-yl-N-(1-thiophen-2-ylpropyl)aniline
CID 60943707
1-[3-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]pyrrolidin-2-one
CID 63992626
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
N-pentan-3-yl-3-pyrrolidin-1-ylaniline
CID 54864371

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline (CID 60943943) is N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline is CC(Nc1cccc(N2CCCC2)c1)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline?
The InChIKey is IAEYTSDHXXMZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-12(16-15(17)7-10-20-16)18-13-5-4-6-14(11-13)19-8-2-3-9-19/h4-7,10-12,18H,2-3,8-9H2,1H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline has a molecular weight of 351.31 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline is sourced from PubChem (CID 60943943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).