5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline

C14H21BrN2S — CID 43305678

IUPAC5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
SMILESCN1CCCCC1CCSc1ccc(Br)cc1N
InChIInChI=1S/C14H21BrN2S/c1-17-8-3-2-4-12(17)7-9-18-14-6-5-11(15)10-13(14)16/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyZOGCAXICGOSIMT-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.00
Rot. Bonds4

About 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline

5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline (PubChem CID 43305678) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
PubChem CID43305678
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
SMILESCN1CCCCC1CCSc1ccc(Br)cc1N
InChIInChI=1S/C14H21BrN2S/c1-17-8-3-2-4-12(17)7-9-18-14-6-5-11(15)10-13(14)16/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyZOGCAXICGOSIMT-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.00
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

5-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 43302287
4-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 79148324
5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline
CID 107914496
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
6-amino-1-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]pyrimidin-4-one
CID 154782778
N-methyl-1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanamine
CID 107914251
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone
CID 107914245
5-bromo-2-prop-2-ynylsulfanylaniline
CID 43306186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline (CID 43305678) is 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline is CN1CCCCC1CCSc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline?
The InChIKey is ZOGCAXICGOSIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-17-8-3-2-4-12(17)7-9-18-14-6-5-11(15)10-13(14)16/h5-6,10,12H,2-4,7-9,16H2,1H3.
What are the key properties of 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline?
5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline has a molecular weight of 329.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 43305678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).