N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline

C16H21BrN2S — CID 63551376

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C16H21BrN2S/c1-3-8-18-10-13-4-6-15(7-5-13)19(2)11-16-9-14(17)12-20-16/h4-7,9,12,18H,3,8,10-11H2,1-2H3
InChIKeyDSWMMPHEZOQROI-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.65
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline (PubChem CID 63551376) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
PubChem CID63551376
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C16H21BrN2S/c1-3-8-18-10-13-4-6-15(7-5-13)19(2)11-16-9-14(17)12-20-16/h4-7,9,12,18H,3,8,10-11H2,1-2H3
InChIKeyDSWMMPHEZOQROI-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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
CID 63550999
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
4-fluoro-N-methyl-N-[[4-(propylaminomethyl)phenyl]methyl]aniline
CID 62436761
N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62767191
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55089292
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 114065802
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-4-(propylaminomethyl)pyridin-2-amine
CID 114925898
N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106906183
N-[(4-bromothiophen-2-yl)methyl]-5-[(2-methoxyethylamino)methyl]-N-methylpyridin-2-amine
CID 80632198
N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
CID 62430992
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline (CID 63551376) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline is CCCNCc1ccc(N(C)Cc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline?
The InChIKey is DSWMMPHEZOQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-3-8-18-10-13-4-6-15(7-5-13)19(2)11-16-9-14(17)12-20-16/h4-7,9,12,18H,3,8,10-11H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)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 N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline is sourced from PubChem (CID 63551376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).