3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline

C13H15BrN2S — CID 65348148

IUPAC3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
SMILESNc1cccc(CCNCc2cc(Br)cs2)c1
InChIInChI=1S/C13H15BrN2S/c14-11-7-13(17-9-11)8-16-5-4-10-2-1-3-12(15)6-10/h1-3,6-7,9,16H,4-5,8,15H2
InChIKeyPRYZFTXKPMIINT-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline

3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline (PubChem CID 65348148) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
PubChem CID65348148
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
SMILESNc1cccc(CCNCc2cc(Br)cs2)c1
InChIInChI=1S/C13H15BrN2S/c14-11-7-13(17-9-11)8-16-5-4-10-2-1-3-12(15)6-10/h1-3,6-7,9,16H,4-5,8,15H2
InChIKeyPRYZFTXKPMIINT-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethyl]aniline
CID 65350320
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911495
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
2-(5-bromofuran-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 115732892
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
CID 115211983
1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
CID 61109757
3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline
CID 115342183
3-[3-[(5-ethylthiophen-2-yl)methylamino]propyl]aniline
CID 106012145
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681
3-[2-(2-methylbutylamino)ethyl]aniline
CID 65347855
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline?
The IUPAC name of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline (CID 65348148) is 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline.
What is the SMILES notation for 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline?
The canonical SMILES for 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline is Nc1cccc(CCNCc2cc(Br)cs2)c1.
What is the InChIKey of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline?
The InChIKey is PRYZFTXKPMIINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-11-7-13(17-9-11)8-16-5-4-10-2-1-3-12(15)6-10/h1-3,6-7,9,16H,4-5,8,15H2.
What are the key properties of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline?
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline has a molecular weight of 311.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline is sourced from PubChem (CID 65348148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).