1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine

C21H17BrN6O — CID 23876451

IUPAC1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine
SMILESBrc1cccc(COc2ccccc2C=Nn2nnnc2Nc2ccccc2)c1
InChIInChI=1S/C21H17BrN6O/c22-18-9-6-7-16(13-18)15-29-20-12-5-4-8-17(20)14-23-28-21(25-26-27-28)24-19-10-2-1-3-11-19/h1-14H,15H2,(H,24,25,27)
InChIKeyLOVOXXPQJMCMDB-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.64
Rot. Bonds7

About 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine

1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine (PubChem CID 23876451) has the molecular formula C21H17BrN6O and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine.

Molecular Properties

Compound Name1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine
PubChem CID23876451
Molecular FormulaC21H17BrN6O
Molecular Weight449.31 g/mol
Exact Mass448.06
IUPAC Name1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine
SMILESBrc1cccc(COc2ccccc2C=Nn2nnnc2Nc2ccccc2)c1
InChIInChI=1S/C21H17BrN6O/c22-18-9-6-7-16(13-18)15-29-20-12-5-4-8-17(20)14-23-28-21(25-26-27-28)24-19-10-2-1-3-11-19/h1-14H,15H2,(H,24,25,27)
InChIKeyLOVOXXPQJMCMDB-UHFFFAOYSA-N
XLogP4.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(5-anilinotetrazol-1-yl)iminomethyl]-6-methoxyphenol
CID 135951033
1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-phenyltetrazol-5-amine
CID 23877559
[2-[(3-bromophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530074
3-bromo-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 19655678
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(tetrazol-1-yl)acetamide
CID 6030285
2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17075853
2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6083500
2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17075913
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17075841
3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126309927

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine?
The IUPAC name of 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine (CID 23876451) is 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine.
What is the SMILES notation for 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine?
The canonical SMILES for 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine is Brc1cccc(COc2ccccc2C=Nn2nnnc2Nc2ccccc2)c1.
What is the InChIKey of 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine?
The InChIKey is LOVOXXPQJMCMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O/c22-18-9-6-7-16(13-18)15-29-20-12-5-4-8-17(20)14-23-28-21(25-26-27-28)24-19-10-2-1-3-11-19/h1-14H,15H2,(H,24,25,27).
What are the key properties of 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine?
1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine has a molecular weight of 449.31 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-phenyltetrazol-5-amine is sourced from PubChem (CID 23876451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).