N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline

C14H15BrClNO2S — CID 102834449

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C14H15BrClNO2S/c1-18-5-6-19-11-4-2-3-10(7-11)17-9-12-8-13(15)14(16)20-12/h2-4,7-8,17H,5-6,9H2,1H3
InChIKeyZSHSHUJEMZKTOA-UHFFFAOYSA-N
MW376.70 g/mol
LogP4.80
Rot. Bonds7

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline (PubChem CID 102834449) has the molecular formula C14H15BrClNO2S and a molecular weight of 376.70 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
PubChem CID102834449
Molecular FormulaC14H15BrClNO2S
Molecular Weight376.70 g/mol
Exact Mass374.97
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C14H15BrClNO2S/c1-18-5-6-19-11-4-2-3-10(7-11)17-9-12-8-13(15)14(16)20-12/h2-4,7-8,17H,5-6,9H2,1H3
InChIKeyZSHSHUJEMZKTOA-UHFFFAOYSA-N
XLogP4.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
3-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54803133
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-(furan-3-ylmethyl)-3-(2-methoxyethoxy)aniline
CID 63204186
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
CID 114262713
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetamide
CID 102832988

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline (CID 102834449) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCc2cc(Br)c(Cl)s2)c1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is ZSHSHUJEMZKTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2S/c1-18-5-6-19-11-4-2-3-10(7-11)17-9-12-8-13(15)14(16)20-12/h2-4,7-8,17H,5-6,9H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 376.70 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 102834449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).