N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine

C12H16N6O2 — CID 175996267

IUPACN-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCC(C)N(C)Cc1nnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N6O2/c1-9(2)16(3)8-12-13-14-15-17(12)10-5-4-6-11(7-10)18(19)20/h4-7,9H,8H2,1-3H3
InChIKeyXSQGSVLKXZOOMG-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.41
Rot. Bonds5

About N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine

N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine (PubChem CID 175996267) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
PubChem CID175996267
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC NameN-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCC(C)N(C)Cc1nnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N6O2/c1-9(2)16(3)8-12-13-14-15-17(12)10-5-4-6-11(7-10)18(19)20/h4-7,9H,8H2,1-3H3
InChIKeyXSQGSVLKXZOOMG-UHFFFAOYSA-N
XLogP1.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
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-{3-nitrophenyl}-5-{[(phenylmethyl)amino]methyl}-1H-tetraazole
CID 3131952
2-(5-methyl-1H-tetrazol-1-yl)-N-(3-nitrophenyl)acetamide
CID 699587
N,N-dimethyl-1-(1-phenyltetrazol-5-yl)methanamine
CID 3826763
4-[[1-(4-Nitrophenyl)tetrazol-5-yl]methyl]morpholine
CID 3165818
1-[[1-(4-Nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3165819
{1-[3-(5-Dimethylaminomethyl-tetrazol-1-yl)-phenyl]-1H-tetrazol-5-ylmethyl}-dimethyl-amine
CID 3620004
4-Methyl-1-[1-(3-nitro-phenyl)-1H-tetrazol-5-ylmethyl]-piperidine
CID 12004677
1-(3-Nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole;hydrobromide
CID 16192988
1-[1-(3-Nitro-phenyl)-1H-tetrazol-5-ylmethyl]-azepane
CID 3131951
US11845767, Example 249
CID 155738248
5-(1-(Diethylamino)ethyl)-1-phenyl-1H-tetrazole hydrochloride
CID 3031895
5-Methyl-1-(4-nitrophenyl)-1h-tetrazole
CID 285127

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine (CID 175996267) is N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine is CC(C)N(C)Cc1nnnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The InChIKey is XSQGSVLKXZOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-9(2)16(3)8-12-13-14-15-17(12)10-5-4-6-11(7-10)18(19)20/h4-7,9H,8H2,1-3H3.
What are the key properties of N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 175996267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).