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

C15H25BrN2S — CID 112662299

IUPAC5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1cc(Br)ccc1CNCC(C)C
InChIInChI=1S/C15H25BrN2S/c1-12(2)10-17-11-13-5-6-14(16)9-15(13)18(3)7-8-19-4/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyGBFKZEPKIUGIMK-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.99
Rot. Bonds8

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

5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline (PubChem CID 112662299) has the molecular formula C15H25BrN2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
PubChem CID112662299
Molecular FormulaC15H25BrN2S
Molecular Weight345.35 g/mol
Exact Mass344.09
IUPAC Name5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1cc(Br)ccc1CNCC(C)C
InChIInChI=1S/C15H25BrN2S/c1-12(2)10-17-11-13-5-6-14(16)9-15(13)18(3)7-8-19-4/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyGBFKZEPKIUGIMK-UHFFFAOYSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63552450
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 63070706
5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline
CID 63691375
N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63700074
5-bromo-N-ethyl-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 43281562
N,4-dimethyl-2-[(2-methylpropylamino)methyl]-N-propylaniline
CID 114054951
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81057223
4-bromo-2-(ethylaminomethyl)-N-methyl-N-(3-methylbutyl)aniline
CID 114061769
N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552178
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63814905

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline (CID 112662299) is 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline is CSCCN(C)c1cc(Br)ccc1CNCC(C)C.
What is the InChIKey of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline?
The InChIKey is GBFKZEPKIUGIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2S/c1-12(2)10-17-11-13-5-6-14(16)9-15(13)18(3)7-8-19-4/h5-6,9,12,17H,7-8,10-11H2,1-4H3.
What are the key properties of 5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline?
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline has a molecular weight of 345.35 g/mol, XLogP of 3.99, 8 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-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112662299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).