N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine

C12H16BrN5O — CID 107579337

IUPACN-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnnn1-c1cc(C)cc(Br)c1
InChIInChI=1S/C12H16BrN5O/c1-9-5-10(13)7-11(6-9)18-12(15-16-17-18)8-14-3-4-19-2/h5-7,14H,3-4,8H2,1-2H3
InChIKeyAYXXVGSXVNMJPL-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.47
Rot. Bonds6

About N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine

N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 107579337) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID107579337
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC NameN-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnnn1-c1cc(C)cc(Br)c1
InChIInChI=1S/C12H16BrN5O/c1-9-5-10(13)7-11(6-9)18-12(15-16-17-18)8-14-3-4-19-2/h5-7,14H,3-4,8H2,1-2H3
InChIKeyAYXXVGSXVNMJPL-UHFFFAOYSA-N
XLogP1.47
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65499863
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107579345
1-(3-bromo-5-methylphenyl)-5-ethyltetrazole
CID 107584067
N-[[1-(4-iodophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 55109241
N-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737942
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107639463
N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107806576
N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65473404
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737012
N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62761180
N-[[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107464810
N-[[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736103

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine (CID 107579337) is N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1nnnn1-c1cc(C)cc(Br)c1.
What is the InChIKey of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is AYXXVGSXVNMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-9-5-10(13)7-11(6-9)18-12(15-16-17-18)8-14-3-4-19-2/h5-7,14H,3-4,8H2,1-2H3.
What are the key properties of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 326.20 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107579337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).