N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline

C13H14BrNOS — CID 43672271

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C13H14BrNOS/c1-16-8-10-3-2-4-12(5-10)15-7-11-6-13(14)17-9-11/h2-6,9,15H,7-8H2,1H3
InChIKeyQRAUDJFEFVSTRA-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.27
Rot. Bonds5

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

N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline (PubChem CID 43672271) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
PubChem CID43672271
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C13H14BrNOS/c1-16-8-10-3-2-4-12(5-10)15-7-11-6-13(14)17-9-11/h2-6,9,15H,7-8H2,1H3
InChIKeyQRAUDJFEFVSTRA-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
CID 43727058
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084
N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738885
2-[[3-(methoxymethyl)anilino]methyl]thiophen-3-amine
CID 66386529
3-(methoxymethyl)-N-(naphthalen-2-ylmethyl)aniline
CID 43672062
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline (CID 43672271) is N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline is COCc1cccc(NCc2csc(Br)c2)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline?
The InChIKey is QRAUDJFEFVSTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-16-8-10-3-2-4-12(5-10)15-7-11-6-13(14)17-9-11/h2-6,9,15H,7-8H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline?
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline has a molecular weight of 312.23 g/mol, XLogP of 4.27, 5 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-(methoxymethyl)aniline is sourced from PubChem (CID 43672271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).