5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline

C17H23BrN2S — CID 63552450

IUPAC5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(Br)cc1N(C)Cc1cccs1
InChIInChI=1S/C17H23BrN2S/c1-13(2)10-19-11-14-6-7-15(18)9-17(14)20(3)12-16-5-4-8-21-16/h4-9,13,19H,10-12H2,1-3H3
InChIKeyNKDGKSFEAVPLSV-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.89
Rot. Bonds7

About 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline

5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline (PubChem CID 63552450) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
PubChem CID63552450
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(Br)cc1N(C)Cc1cccs1
InChIInChI=1S/C17H23BrN2S/c1-13(2)10-19-11-14-6-7-15(18)9-17(14)20(3)12-16-5-4-8-21-16/h4-9,13,19H,10-12H2,1-3H3
InChIKeyNKDGKSFEAVPLSV-UHFFFAOYSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 43527761
5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 107080216
5-bromo-2-(ethylaminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63551371
5-bromo-N-methyl-2-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488935
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63059851
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
CID 112662299
5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
2-(aminomethyl)-4-bromo-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 114889468
[4-bromo-2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]methanol
CID 61452163
N-methyl-6-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)pyridazin-3-amine
CID 62280461
5-(ethylaminomethyl)-N,2-dimethyl-N-(thiophen-2-ylmethyl)pyridin-4-amine
CID 81250101
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline (CID 63552450) is 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline is CC(C)CNCc1ccc(Br)cc1N(C)Cc1cccs1.
What is the InChIKey of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is NKDGKSFEAVPLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-13(2)10-19-11-14-6-7-15(18)9-17(14)20(3)12-16-5-4-8-21-16/h4-9,13,19H,10-12H2,1-3H3.
What are the key properties of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 367.36 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 63552450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).