N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine

C19H19BrClN5O2 — CID 66542866

IUPACN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OC)c(OCc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C19H19BrClN5O2/c1-3-7-26-19(23-24-25-26)22-11-14-9-17(27-2)18(10-16(14)20)28-12-13-5-4-6-15(21)8-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,22,23,25)
InChIKeyMCUNQYMHYANNDK-UHFFFAOYSA-N
MW464.75 g/mol
LogP4.47
Rot. Bonds9

About N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine (PubChem CID 66542866) has the molecular formula C19H19BrClN5O2 and a molecular weight of 464.75 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
PubChem CID66542866
Molecular FormulaC19H19BrClN5O2
Molecular Weight464.75 g/mol
Exact Mass463.04
IUPAC NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OC)c(OCc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C19H19BrClN5O2/c1-3-7-26-19(23-24-25-26)22-11-14-9-17(27-2)18(10-16(14)20)28-12-13-5-4-6-15(21)8-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,22,23,25)
InChIKeyMCUNQYMHYANNDK-UHFFFAOYSA-N
XLogP4.47
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542535
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66540004
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66539665
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66544536
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-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543195
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542027
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-ethyltetrazol-5-amine
CID 66545060
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 66543193

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine (CID 66542866) is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine.
What is the SMILES notation for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The canonical SMILES for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine is C=CCn1nnnc1NCc1cc(OC)c(OCc2cccc(Cl)c2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The InChIKey is MCUNQYMHYANNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN5O2/c1-3-7-26-19(23-24-25-26)22-11-14-9-17(27-2)18(10-16(14)20)28-12-13-5-4-6-15(21)8-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,22,23,25).
What are the key properties of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine has a molecular weight of 464.75 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine is sourced from PubChem (CID 66542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).