N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine

C19H21BrFN5O2 — CID 2084146

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
SMILESCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H21BrFN5O2/c1-3-8-26-19(23-24-25-26)22-11-14-9-16(20)18(17(10-14)27-2)28-12-13-4-6-15(21)7-5-13/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,22,23,25)
InChIKeyGVYPATRMPWCJFV-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.18
Rot. Bonds9

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine (PubChem CID 2084146) has the molecular formula C19H21BrFN5O2 and a molecular weight of 450.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
PubChem CID2084146
Molecular FormulaC19H21BrFN5O2
Molecular Weight450.31 g/mol
Exact Mass449.09
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
SMILESCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H21BrFN5O2/c1-3-8-26-19(23-24-25-26)22-11-14-9-16(20)18(17(10-14)27-2)28-12-13-4-6-15(21)7-5-13/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,22,23,25)
InChIKeyGVYPATRMPWCJFV-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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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine (CID 2084146) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine is CCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
The InChIKey is GVYPATRMPWCJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN5O2/c1-3-8-26-19(23-24-25-26)22-11-14-9-16(20)18(17(10-14)27-2)28-12-13-4-6-15(21)7-5-13/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-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-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine is sourced from PubChem (CID 2084146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).