4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline

C14H17BrN2OS — CID 107208324

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H17BrN2OS/c1-17(8-13-5-11(15)9-19-13)7-10-3-4-12(16)6-14(10)18-2/h3-6,9H,7-8,16H2,1-2H3
InChIKeyBMLJYMUIHRQGFX-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.73
Rot. Bonds5

About 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline (PubChem CID 107208324) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline
PubChem CID107208324
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H17BrN2OS/c1-17(8-13-5-11(15)9-19-13)7-10-3-4-12(16)6-14(10)18-2/h3-6,9H,7-8,16H2,1-2H3
InChIKeyBMLJYMUIHRQGFX-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-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208321
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
3-methoxy-4-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 107208237
3-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 107208235
4-methoxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43527900
4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline
CID 80556115
3-methoxy-4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]aniline
CID 107208320
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
3-methoxy-4-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 107208438
4-amino-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenol
CID 61419975
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351
3-methoxy-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 107208208

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline (CID 107208324) is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline is COc1cc(N)ccc1CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline?
The InChIKey is BMLJYMUIHRQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-17(8-13-5-11(15)9-19-13)7-10-3-4-12(16)6-14(10)18-2/h3-6,9H,7-8,16H2,1-2H3.
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline?
4-[[(4-bromothiophen-2-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-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline is sourced from PubChem (CID 107208324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).