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

C20H21BrFN5O2 — CID 66542027

IUPACN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OCC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C20H21BrFN5O2/c1-3-9-27-20(24-25-26-27)23-12-15-10-18(28-4-2)19(11-16(15)21)29-13-14-7-5-6-8-17(14)22/h3,5-8,10-11H,1,4,9,12-13H2,2H3,(H,23,24,26)
InChIKeyYNCOZEMAFZQLOD-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.35
Rot. Bonds10

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

N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine (PubChem CID 66542027) has the molecular formula C20H21BrFN5O2 and a molecular weight of 462.32 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
PubChem CID66542027
Molecular FormulaC20H21BrFN5O2
Molecular Weight462.32 g/mol
Exact Mass461.09
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OCC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C20H21BrFN5O2/c1-3-9-27-20(24-25-26-27)23-12-15-10-18(28-4-2)19(11-16(15)21)29-13-14-7-5-6-8-17(14)22/h3,5-8,10-11H,1,4,9,12-13H2,2H3,(H,23,24,26)
InChIKeyYNCOZEMAFZQLOD-UHFFFAOYSA-N
XLogP4.35
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541589
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541765
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542866
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66541744
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726531
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541849
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66544536
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-ethyltetrazol-5-amine
CID 66545060

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine (CID 66542027) is N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine is C=CCn1nnnc1NCc1cc(OCC)c(OCc2ccccc2F)cc1Br.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The InChIKey is YNCOZEMAFZQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O2/c1-3-9-27-20(24-25-26-27)23-12-15-10-18(28-4-2)19(11-16(15)21)29-13-14-7-5-6-8-17(14)22/h3,5-8,10-11H,1,4,9,12-13H2,2H3,(H,23,24,26).
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine has a molecular weight of 462.32 g/mol, XLogP of 4.35, 10 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-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine is sourced from PubChem (CID 66542027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).