5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline

C14H17BrN2S — CID 114137152

IUPAC5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
SMILESCCc1ccc(CNCc2ccc(Br)cc2N)s1
InChIInChI=1S/C14H17BrN2S/c1-2-12-5-6-13(18-12)9-17-8-10-3-4-11(15)7-14(10)16/h3-7,17H,2,8-9,16H2,1H3
InChIKeyXIYZCIBWVJOMRV-UHFFFAOYSA-N
MW325.27 g/mol
LogP3.94
Rot. Bonds5

About 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline

5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline (PubChem CID 114137152) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
PubChem CID114137152
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
SMILESCCc1ccc(CNCc2ccc(Br)cc2N)s1
InChIInChI=1S/C14H17BrN2S/c1-2-12-5-6-13(18-12)9-17-8-10-3-4-11(15)7-14(10)16/h3-7,17H,2,8-9,16H2,1H3
InChIKeyXIYZCIBWVJOMRV-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-ethylthiophen-2-yl)methylamino]methyl]naphthalen-2-amine
CID 106012192
4-bromo-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 81292299
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 114137154
N-[(2,5-difluorophenyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 60957947
5-bromo-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]aniline
CID 79713598
3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810
6-bromo-N-[(5-ethylthiophen-2-yl)methyl]naphthalen-2-amine
CID 81260087
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 106006788
4-amino-3-bromo-N-[(5-ethylthiophen-2-yl)methyl]benzamide
CID 106011768

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline (CID 114137152) is 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline is CCc1ccc(CNCc2ccc(Br)cc2N)s1.
What is the InChIKey of 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
The InChIKey is XIYZCIBWVJOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-2-12-5-6-13(18-12)9-17-8-10-3-4-11(15)7-14(10)16/h3-7,17H,2,8-9,16H2,1H3.
What are the key properties of 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline?
5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline has a molecular weight of 325.27 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline is sourced from PubChem (CID 114137152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).