N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine

C11H13BrN6O2 — CID 104815553

IUPACN-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
SMILESCCNCc1nnnn1-c1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C11H13BrN6O2/c1-3-13-6-11-14-15-16-17(11)10-5-9(18(19)20)7(2)4-8(10)12/h4-5,13H,3,6H2,1-2H3
InChIKeyAFZWVJNUBDXBAM-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.75
Rot. Bonds5

About N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine

N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine (PubChem CID 104815553) has the molecular formula C11H13BrN6O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
PubChem CID104815553
Molecular FormulaC11H13BrN6O2
Molecular Weight341.17 g/mol
Exact Mass340.03
IUPAC NameN-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
SMILESCCNCc1nnnn1-c1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C11H13BrN6O2/c1-3-13-6-11-14-15-16-17(11)10-5-9(18(19)20)7(2)4-8(10)12/h4-5,13H,3,6H2,1-2H3
InChIKeyAFZWVJNUBDXBAM-UHFFFAOYSA-N
XLogP1.75
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 104815556
N-[[1-(2-bromo-5-chloro-4-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 113445682
N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 107811053
N-[[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62762606
N-[[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 81275457
4-bromo-5-(5-ethyltetrazol-1-yl)-2-methylaniline
CID 104815350
N-[[1-(2,4,5-trifluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62809896
N-[[1-(2-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736639
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736292
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66205701
N-[[1-(2,3,5-trifluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62813971
N-[[1-(2-bromo-5-chloro-4-methylphenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 104725249

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine (CID 104815553) is N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine is CCNCc1nnnn1-c1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
The InChIKey is AFZWVJNUBDXBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN6O2/c1-3-13-6-11-14-15-16-17(11)10-5-9(18(19)20)7(2)4-8(10)12/h4-5,13H,3,6H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine has a molecular weight of 341.17 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 104815553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).