2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine

C11H16BrNO2S — CID 43249544

IUPAC2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1cc(CSCCN)c(OC)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-14-10-6-9(12)11(15-2)5-8(10)7-16-4-3-13/h5-6H,3-4,7,13H2,1-2H3
InChIKeyDCHAAZOULQEDDA-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.66
Rot. Bonds6

About 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine

2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 43249544) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
PubChem CID43249544
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1cc(CSCCN)c(OC)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-14-10-6-9(12)11(15-2)5-8(10)7-16-4-3-13/h5-6H,3-4,7,13H2,1-2H3
InChIKeyDCHAAZOULQEDDA-UHFFFAOYSA-N
XLogP2.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
CID 17384253
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 167477101
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
CID 103706018
(4-bromo-2-chloro-5-methoxyphenyl)methanamine
CID 83900433
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
6-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301201
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine (CID 43249544) is 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine is COc1cc(CSCCN)c(OC)cc1Br.
What is the InChIKey of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is DCHAAZOULQEDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-14-10-6-9(12)11(15-2)5-8(10)7-16-4-3-13/h5-6H,3-4,7,13H2,1-2H3.
What are the key properties of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine?
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 306.23 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 43249544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).