4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline

C16H21BrN2S — CID 80556115

IUPAC4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline
SMILESCN(Cc1cc(Br)cs1)CC(C)(C)c1ccc(N)cc1
InChIInChI=1S/C16H21BrN2S/c1-16(2,12-4-6-14(18)7-5-12)11-19(3)9-15-8-13(17)10-20-15/h4-8,10H,9,11,18H2,1-3H3
InChIKeyXGUMXUPNXNQHSK-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.50
Rot. Bonds5

About 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline

4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline (PubChem CID 80556115) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline
PubChem CID80556115
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline
SMILESCN(Cc1cc(Br)cs1)CC(C)(C)c1ccc(N)cc1
InChIInChI=1S/C16H21BrN2S/c1-16(2,12-4-6-14(18)7-5-12)11-19(3)9-15-8-13(17)10-20-15/h4-8,10H,9,11,18H2,1-3H3
InChIKeyXGUMXUPNXNQHSK-UHFFFAOYSA-N
XLogP4.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2,2-dimethylpropyl(methyl)amino]-2-methylpropan-2-yl]aniline
CID 80556642
N'-[(4-bromothiophen-2-yl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62259572
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208324
2-(4-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 80556329
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
1-N-[2-(4-bromothiophen-2-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136279
4-[2-methyl-1-[methyl(3,3,3-trifluoropropyl)amino]propan-2-yl]aniline
CID 80556590
1-(4-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)propan-2-amine
CID 62621109
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
CID 63189170
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
1-(4-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 65146285

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline?
The IUPAC name of 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline (CID 80556115) is 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline.
What is the SMILES notation for 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline?
The canonical SMILES for 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline is CN(Cc1cc(Br)cs1)CC(C)(C)c1ccc(N)cc1.
What is the InChIKey of 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline?
The InChIKey is XGUMXUPNXNQHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-16(2,12-4-6-14(18)7-5-12)11-19(3)9-15-8-13(17)10-20-15/h4-8,10H,9,11,18H2,1-3H3.
What are the key properties of 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline?
4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline has a molecular weight of 353.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline is sourced from PubChem (CID 80556115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).