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

C20H24BrN5O2 — CID 4725663

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H24BrN5O2/c1-3-4-10-26-20(23-24-25-26)22-13-16-11-17(21)19(18(12-16)27-2)28-14-15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,22,23,25)
InChIKeyXILCYKLMPRWWHE-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.44
Rot. Bonds10

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

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine (PubChem CID 4725663) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
PubChem CID4725663
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H24BrN5O2/c1-3-4-10-26-20(23-24-25-26)22-13-16-11-17(21)19(18(12-16)27-2)28-14-15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,22,23,25)
InChIKeyXILCYKLMPRWWHE-UHFFFAOYSA-N
XLogP4.44
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727564
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725699
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 66542960
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 17057773
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 4726994
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66544536
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine
CID 39860764
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66543901
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[4-[[(1-butyltetrazol-5-yl)amino]methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4726595
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
1-butyl-N-[(2-methoxynaphthalen-1-yl)methyl]tetrazol-5-amine
CID 4725803

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine (CID 4725663) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine is CCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine?
The InChIKey is XILCYKLMPRWWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-3-4-10-26-20(23-24-25-26)22-13-16-11-17(21)19(18(12-16)27-2)28-14-15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,22,23,25).
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine has a molecular weight of 446.35 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine is sourced from PubChem (CID 4725663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).