N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine

C19H21BrFN5O2 — CID 66542061

IUPACN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
SMILESCCOc1cc(CNc2nnnn2CC)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C19H21BrFN5O2/c1-3-26-19(23-24-25-26)22-11-14-9-17(27-4-2)18(10-16(14)20)28-12-13-5-7-15(21)8-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,22,23,25)
InChIKeyKJMPJPKOVSQHEE-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.18
Rot. Bonds9

About N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine

N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine (PubChem CID 66542061) has the molecular formula C19H21BrFN5O2 and a molecular weight of 450.31 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
PubChem CID66542061
Molecular FormulaC19H21BrFN5O2
Molecular Weight450.31 g/mol
Exact Mass449.09
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
SMILESCCOc1cc(CNc2nnnn2CC)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C19H21BrFN5O2/c1-3-26-19(23-24-25-26)22-11-14-9-17(27-4-2)18(10-16(14)20)28-12-13-5-7-15(21)8-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,22,23,25)
InChIKeyKJMPJPKOVSQHEE-UHFFFAOYSA-N
XLogP4.18
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-ethyltetrazol-5-amine
CID 66545060
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66544536
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66541905
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66543215
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542027
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66544816
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726531
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 4727502
2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66541135
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541589

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine (CID 66542061) is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine is CCOc1cc(CNc2nnnn2CC)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine?
The InChIKey is KJMPJPKOVSQHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN5O2/c1-3-26-19(23-24-25-26)22-11-14-9-17(27-4-2)18(10-16(14)20)28-12-13-5-7-15(21)8-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine?
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine has a molecular weight of 450.31 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine is sourced from PubChem (CID 66542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).