N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine

C21H24BrCl2N5O2 — CID 66541744

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C21H24BrCl2N5O2/c1-3-5-8-29-21(26-27-28-29)25-12-15-9-19(30-4-2)20(11-17(15)22)31-13-14-6-7-16(23)10-18(14)24/h6-7,9-11H,3-5,8,12-13H2,1-2H3,(H,25,26,28)
InChIKeyJAGRTLOOPWEOSP-UHFFFAOYSA-N
MW529.27 g/mol
LogP6.13
Rot. Bonds11

About N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine (PubChem CID 66541744) has the molecular formula C21H24BrCl2N5O2 and a molecular weight of 529.27 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
PubChem CID66541744
Molecular FormulaC21H24BrCl2N5O2
Molecular Weight529.27 g/mol
Exact Mass527.05
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C21H24BrCl2N5O2/c1-3-5-8-29-21(26-27-28-29)25-12-15-9-19(30-4-2)20(11-17(15)22)31-13-14-6-7-16(23)10-18(14)24/h6-7,9-11H,3-5,8,12-13H2,1-2H3,(H,25,26,28)
InChIKeyJAGRTLOOPWEOSP-UHFFFAOYSA-N
XLogP6.13
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.27
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
CID 66540920
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541589
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66544816
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725699
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543195
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 66540944
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542027

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine (CID 66541744) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine is CCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The InChIKey is JAGRTLOOPWEOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2N5O2/c1-3-5-8-29-21(26-27-28-29)25-12-15-9-19(30-4-2)20(11-17(15)22)31-13-14-6-7-16(23)10-18(14)24/h6-7,9-11H,3-5,8,12-13H2,1-2H3,(H,25,26,28).
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine has a molecular weight of 529.27 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine is sourced from PubChem (CID 66541744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).