N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine

C21H25BrClN5O2 — CID 4725699

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C21H25BrClN5O2/c1-3-5-10-28-21(25-26-27-28)24-13-16-11-18(22)20(19(12-16)29-4-2)30-14-15-6-8-17(23)9-7-15/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,24,25,27)
InChIKeyOWAIQHYSJWOMPY-UHFFFAOYSA-N
MW494.82 g/mol
LogP5.48
Rot. Bonds11

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine (PubChem CID 4725699) has the molecular formula C21H25BrClN5O2 and a molecular weight of 494.82 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
PubChem CID4725699
Molecular FormulaC21H25BrClN5O2
Molecular Weight494.82 g/mol
Exact Mass493.09
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C21H25BrClN5O2/c1-3-5-10-28-21(25-26-27-28)24-13-16-11-18(22)20(19(12-16)29-4-2)30-14-15-6-8-17(23)9-7-15/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,24,25,27)
InChIKeyOWAIQHYSJWOMPY-UHFFFAOYSA-N
XLogP5.48
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.82
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
CID 4725663
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726531
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine
CID 39860764
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66541744
1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66544816
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 17057773
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 4727264
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214555

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine (CID 4725699) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine is CCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The InChIKey is OWAIQHYSJWOMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN5O2/c1-3-5-10-28-21(25-26-27-28)24-13-16-11-18(22)20(19(12-16)29-4-2)30-14-15-6-8-17(23)9-7-15/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,24,25,27).
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine has a molecular weight of 494.82 g/mol, XLogP of 5.48, 11 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-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine is sourced from PubChem (CID 4725699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).