5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline

C16H21BrN2S — CID 43527761

IUPAC5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
SMILESCCCNCc1ccc(Br)cc1N(C)Cc1cccs1
InChIInChI=1S/C16H21BrN2S/c1-3-8-18-11-13-6-7-14(17)10-16(13)19(2)12-15-5-4-9-20-15/h4-7,9-10,18H,3,8,11-12H2,1-2H3
InChIKeyYBGZYZSFBVSJMC-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.65
Rot. Bonds7

About 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline

5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline (PubChem CID 43527761) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
PubChem CID43527761
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
SMILESCCCNCc1ccc(Br)cc1N(C)Cc1cccs1
InChIInChI=1S/C16H21BrN2S/c1-3-8-18-11-13-6-7-14(17)10-16(13)19(2)12-15-5-4-9-20-15/h4-7,9-10,18H,3,8,11-12H2,1-2H3
InChIKeyYBGZYZSFBVSJMC-UHFFFAOYSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methyl-2-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488935
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63552450
5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 107080216
N-methyl-3-(propylaminomethyl)-N-(thiophen-2-ylmethyl)pyridin-4-amine
CID 81249546
5-bromo-2-(ethylaminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63551371
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488923
N-ethyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 61437944
2-(aminomethyl)-4-bromo-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 114889468
5-(ethylaminomethyl)-N,2-dimethyl-N-(thiophen-2-ylmethyl)pyridin-4-amine
CID 81250101
5-bromo-N-methyl-N-pentan-3-yl-2-(propylaminomethyl)aniline
CID 43571422
N-[[5-methyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727702
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline (CID 43527761) is 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline is CCCNCc1ccc(Br)cc1N(C)Cc1cccs1.
What is the InChIKey of 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is YBGZYZSFBVSJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-3-8-18-11-13-6-7-14(17)10-16(13)19(2)12-15-5-4-9-20-15/h4-7,9-10,18H,3,8,11-12H2,1-2H3.
What are the key properties of 5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline?
5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 353.33 g/mol, XLogP of 4.65, 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-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 43527761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).