N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C20H24BrClFN5O2S — CID 2984065

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C20H23BrFN5O2S.ClH/c1-3-28-18-11-15(12-23-8-9-30-20-24-25-26-27(20)2)10-17(21)19(18)29-13-14-4-6-16(22)7-5-14;/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3;1H
InChIKeyWKHYMMCNCYAGTG-UHFFFAOYSA-N
MW532.87 g/mol
LogP4.39
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2984065) has the molecular formula C20H24BrClFN5O2S and a molecular weight of 532.87 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2984065
Molecular FormulaC20H24BrClFN5O2S
Molecular Weight532.87 g/mol
Exact Mass531.05
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C20H23BrFN5O2S.ClH/c1-3-28-18-11-15(12-23-8-9-30-20-24-25-26-27(20)2)10-17(21)19(18)29-13-14-4-6-16(22)7-5-14;/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3;1H
InChIKeyWKHYMMCNCYAGTG-UHFFFAOYSA-N
XLogP4.39
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735
N-[4-(benzyloxy)-3-bromo-5-methoxybenzyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2979262
N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718325
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719573
N-[4-(benzyloxy)-3-bromo-5-ethoxybenzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 11948812
N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718354
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485951
N-(3-bromo-4,5-dimethoxybenzyl)-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 6485953
N-{3-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2975689
N-[2-(benzyloxy)-3-methoxybenzyl]-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718238
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718363
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4719572

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2984065) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is WKHYMMCNCYAGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O2S.ClH/c1-3-28-18-11-15(12-23-8-9-30-20-24-25-26-27(20)2)10-17(21)19(18)29-13-14-4-6-16(22)7-5-14;/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 532.87 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2984065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).