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

C12H15BrN6O2 — CID 104815556

IUPACN-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCc1cc(Br)c(-n2nnnc2CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN6O2/c1-7(2)14-6-12-15-16-17-18(12)11-5-10(19(20)21)8(3)4-9(11)13/h4-5,7,14H,6H2,1-3H3
InChIKeyZLRGHCMMAHEUFW-UHFFFAOYSA-N
MW355.20 g/mol
LogP2.14
Rot. Bonds5

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

N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine (PubChem CID 104815556) has the molecular formula C12H15BrN6O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
PubChem CID104815556
Molecular FormulaC12H15BrN6O2
Molecular Weight355.20 g/mol
Exact Mass354.04
IUPAC NameN-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCc1cc(Br)c(-n2nnnc2CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN6O2/c1-7(2)14-6-12-15-16-17-18(12)11-5-10(19(20)21)8(3)4-9(11)13/h4-5,7,14H,6H2,1-3H3
InChIKeyZLRGHCMMAHEUFW-UHFFFAOYSA-N
XLogP2.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 52.14
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]ethanamine
CID 104815553
N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62735419
1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
CID 103145735
4-bromo-5-(5-ethyltetrazol-1-yl)-2-methylaniline
CID 104815350
N-[[1-(2-bromo-5-chloro-4-methylphenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 104725249
N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 107811053
N-[[1-(3-chlorophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737561
N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
CID 62762257
N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205688
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62738119
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107639471

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine (CID 104815556) is N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine is Cc1cc(Br)c(-n2nnnc2CNC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The InChIKey is ZLRGHCMMAHEUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O2/c1-7(2)14-6-12-15-16-17-18(12)11-5-10(19(20)21)8(3)4-9(11)13/h4-5,7,14H,6H2,1-3H3.
What are the key properties of N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine has a molecular weight of 355.20 g/mol, XLogP of 2.14, 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]propan-2-amine is sourced from PubChem (CID 104815556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).