N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline

C16H19BrN2OS — CID 107167664

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline
SMILESCC(Nc1ccc(N2CCOCC2)cc1)c1cc(Br)cs1
InChIInChI=1S/C16H19BrN2OS/c1-12(16-10-13(17)11-21-16)18-14-2-4-15(5-3-14)19-6-8-20-9-7-19/h2-5,10-12,18H,6-9H2,1H3
InChIKeyWBGWVBWTZZCVON-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.52
Rot. Bonds4

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline

N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline (PubChem CID 107167664) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline
PubChem CID107167664
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline
SMILESCC(Nc1ccc(N2CCOCC2)cc1)c1cc(Br)cs1
InChIInChI=1S/C16H19BrN2OS/c1-12(16-10-13(17)11-21-16)18-14-2-4-15(5-3-14)19-6-8-20-9-7-19/h2-5,10-12,18H,6-9H2,1H3
InChIKeyWBGWVBWTZZCVON-UHFFFAOYSA-N
XLogP4.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline (CID 107167664) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline is CC(Nc1ccc(N2CCOCC2)cc1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline?
The InChIKey is WBGWVBWTZZCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-12(16-10-13(17)11-21-16)18-14-2-4-15(5-3-14)19-6-8-20-9-7-19/h2-5,10-12,18H,6-9H2,1H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline has a molecular weight of 367.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 107167664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).