4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline

C14H17BrN2OS — CID 107208321

IUPAC4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN(C)Cc1csc(Br)c1
InChIInChI=1S/C14H17BrN2OS/c1-17(7-10-5-14(15)19-9-10)8-11-3-4-12(16)6-13(11)18-2/h3-6,9H,7-8,16H2,1-2H3
InChIKeyUVQDXRTXBWSFNF-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.73
Rot. Bonds5

About 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline

4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline (PubChem CID 107208321) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
PubChem CID107208321
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN(C)Cc1csc(Br)c1
InChIInChI=1S/C14H17BrN2OS/c1-17(7-10-5-14(15)19-9-10)8-11-3-4-12(16)6-13(11)18-2/h3-6,9H,7-8,16H2,1-2H3
InChIKeyUVQDXRTXBWSFNF-UHFFFAOYSA-N
XLogP3.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208324
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
CID 79994684
4-methoxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43527900
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
3-[[benzyl(methyl)amino]methyl]-4-methoxyaniline
CID 43247150
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridin-2-amine
CID 62464675
3-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 107208235
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994242
3-methoxy-4-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 107208237
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019
3-methoxy-4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]aniline
CID 107208320
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
CID 86839469

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline?
The IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline (CID 107208321) is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline.
What is the SMILES notation for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline?
The canonical SMILES for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline is COc1cc(N)ccc1CN(C)Cc1csc(Br)c1.
What is the InChIKey of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline?
The InChIKey is UVQDXRTXBWSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-17(7-10-5-14(15)19-9-10)8-11-3-4-12(16)6-13(11)18-2/h3-6,9H,7-8,16H2,1-2H3.
What are the key properties of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline?
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline has a molecular weight of 341.27 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline is sourced from PubChem (CID 107208321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).