N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline

C12H12BrNOS — CID 43646990

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H12BrNOS/c1-15-11-4-2-3-10(6-11)14-7-9-5-12(13)16-8-9/h2-6,8,14H,7H2,1H3
InChIKeySCLPHDGGMZGTOJ-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.13
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline

N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline (PubChem CID 43646990) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
PubChem CID43646990
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H12BrNOS/c1-15-11-4-2-3-10(6-11)14-7-9-5-12(13)16-8-9/h2-6,8,14H,7H2,1H3
InChIKeySCLPHDGGMZGTOJ-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
CID 43727058
N-[(4-iodophenyl)methyl]-3-methoxyaniline
CID 65478997
3-[(5-bromothiophen-3-yl)methylamino]-N-ethylbenzamide
CID 43680774
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-3-methylaniline
CID 62810399
N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
CID 28585613
3-methoxy-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 61019201
N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
CID 43740019

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline (CID 43646990) is N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline is COc1cccc(NCc2csc(Br)c2)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline?
The InChIKey is SCLPHDGGMZGTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-15-11-4-2-3-10(6-11)14-7-9-5-12(13)16-8-9/h2-6,8,14H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline?
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline has a molecular weight of 298.21 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 43646990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).