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

C12H16N6O3 — CID 62881535

IUPACN-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N6O3/c1-3-6-13-8-12-14-15-16-17(12)10-5-4-9(18(19)20)7-11(10)21-2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyIOWSBTUSOGIECA-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.08
Rot. Bonds7

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

N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 62881535) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID62881535
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC NameN-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N6O3/c1-3-6-13-8-12-14-15-16-17(12)10-5-4-9(18(19)20)7-11(10)21-2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyIOWSBTUSOGIECA-UHFFFAOYSA-N
XLogP1.08
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737927
N-[[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62762606
N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737780
1-[1-(2-fluoro-4-nitrophenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62762967
N-[[1-(5-chloro-2,4-dimethoxyphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736289
N-[[1-(4-chloro-2-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 107639450
N-[[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735534
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 104785126
1-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62737936
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 114261278
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736292
N-[[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737204

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine (CID 62881535) is N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1-c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is IOWSBTUSOGIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-3-6-13-8-12-14-15-16-17(12)10-5-4-9(18(19)20)7-11(10)21-2/h4-5,7,13H,3,6,8H2,1-2H3.
What are the key properties of N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 292.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62881535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).