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

C22H28BrN5O2 — CID 66542108

IUPACN-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(C)cc2)cc1Br
InChIInChI=1S/C22H28BrN5O2/c1-4-6-11-28-22(25-26-27-28)24-14-18-12-20(29-5-2)21(13-19(18)23)30-15-17-9-7-16(3)8-10-17/h7-10,12-13H,4-6,11,14-15H2,1-3H3,(H,24,25,27)
InChIKeyNMNCJXOFEWHBEP-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.13
Rot. Bonds11

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

N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine (PubChem CID 66542108) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
PubChem CID66542108
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(C)cc2)cc1Br
InChIInChI=1S/C22H28BrN5O2/c1-4-6-11-28-22(25-26-27-28)24-14-18-12-20(29-5-2)21(13-19(18)23)30-15-17-9-7-16(3)8-10-17/h7-10,12-13H,4-6,11,14-15H2,1-3H3,(H,24,25,27)
InChIKeyNMNCJXOFEWHBEP-UHFFFAOYSA-N
XLogP5.13
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66541744
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66544816
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725699
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-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 66540944
1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
CID 66540920
2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66541135
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543195
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
CID 4725663

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine (CID 66542108) is N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine is CCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(C)cc2)cc1Br.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
The InChIKey is NMNCJXOFEWHBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-4-6-11-28-22(25-26-27-28)24-14-18-12-20(29-5-2)21(13-19(18)23)30-15-17-9-7-16(3)8-10-17/h7-10,12-13H,4-6,11,14-15H2,1-3H3,(H,24,25,27).
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine has a molecular weight of 474.40 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine is sourced from PubChem (CID 66542108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).