N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine

C10H12N6O2 — CID 107042182

IUPACN-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCn1nnc(CNCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H12N6O2/c1-15-13-10(12-14-15)7-11-6-8-2-4-9(5-3-8)16(17)18/h2-5,11H,6-7H2,1H3
InChIKeyCLNAARRXJCLOTB-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.41
Rot. Bonds5

About N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine

N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 107042182) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID107042182
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC NameN-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCn1nnc(CNCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H12N6O2/c1-15-13-10(12-14-15)7-11-6-8-2-4-9(5-3-8)16(17)18/h2-5,11H,6-7H2,1H3
InChIKeyCLNAARRXJCLOTB-UHFFFAOYSA-N
XLogP0.41
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.41
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

2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 63000950
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
1-(5-methylfuran-2-yl)-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 107042362

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 107042182) is N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine is Cn1nnc(CNCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is CLNAARRXJCLOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-15-13-10(12-14-15)7-11-6-8-2-4-9(5-3-8)16(17)18/h2-5,11H,6-7H2,1H3.
What are the key properties of N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 248.25 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 107042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).