1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine

C12H16N6O2 — CID 103145735

IUPAC1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nnnn1-c1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H16N6O2/c1-7-6-11(18(19)20)8(2)5-10(7)17-12(9(3)13-4)14-15-16-17/h5-6,9,13H,1-4H3
InChIKeyYIGSQESXEKFMFE-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.47
Rot. Bonds4

About 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine

1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine (PubChem CID 103145735) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
PubChem CID103145735
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nnnn1-c1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H16N6O2/c1-7-6-11(18(19)20)8(2)5-10(7)17-12(9(3)13-4)14-15-16-17/h5-6,9,13H,1-4H3
InChIKeyYIGSQESXEKFMFE-UHFFFAOYSA-N
XLogP1.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.47
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

1-[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
CID 103086024
1-[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]-N-methylethanamine
CID 103084941
N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]ethanamine
CID 103084956
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine
CID 103115065
1-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]-N-methylethanamine
CID 103086418
N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 104815556
1-[1-(5-bromo-2-iodophenyl)tetrazol-5-yl]-N-methylethanamine
CID 114261284
1-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylethanamine
CID 103084830
1-(2,5-dimethyl-4-nitrophenyl)pyrrole
CID 103145640
1-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylethanamine
CID 103085062
N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 104815553
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 103145697

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine (CID 103145735) is 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine is CNC(C)c1nnnn1-c1cc(C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine?
The InChIKey is YIGSQESXEKFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-7-6-11(18(19)20)8(2)5-10(7)17-12(9(3)13-4)14-15-16-17/h5-6,9,13H,1-4H3.
What are the key properties of 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine?
1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine has a molecular weight of 276.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethyl-4-nitrophenyl)tetrazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 103145735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).