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

C12H16N6O2 — CID 103115065

IUPACN-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine
SMILESCNC(C)c1nnnn1Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N6O2/c1-8-10(5-4-6-11(8)18(19)20)7-17-12(9(2)13-3)14-15-16-17/h4-6,9,13H,7H2,1-3H3
InChIKeySGDHSEDWZOROPB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.22
Rot. Bonds5

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

N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine (PubChem CID 103115065) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine
PubChem CID103115065
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC NameN-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine
SMILESCNC(C)c1nnnn1Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N6O2/c1-8-10(5-4-6-11(8)18(19)20)7-17-12(9(2)13-3)14-15-16-17/h4-6,9,13H,7H2,1-3H3
InChIKeySGDHSEDWZOROPB-UHFFFAOYSA-N
XLogP1.22
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.22
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-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine?
The IUPAC name of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine (CID 103115065) is N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine?
The canonical SMILES for N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine is CNC(C)c1nnnn1Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine?
The InChIKey is SGDHSEDWZOROPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-8-10(5-4-6-11(8)18(19)20)7-17-12(9(2)13-3)14-15-16-17/h4-6,9,13H,7H2,1-3H3.
What are the key properties of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine?
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine has a molecular weight of 276.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]tetrazol-5-yl]ethanamine is sourced from PubChem (CID 103115065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).