1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine

C13H16N4O3 — CID 106486373

IUPAC1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine
SMILESCNCc1cccc(Oc2c([N+](=O)[O-])nc(C)n2C)c1
InChIInChI=1S/C13H16N4O3/c1-9-15-12(17(18)19)13(16(9)3)20-11-6-4-5-10(7-11)8-14-2/h4-7,14H,8H2,1-3H3
InChIKeyMESCEEGJCPXJDI-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.15
Rot. Bonds5

About 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine

1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine (PubChem CID 106486373) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine
PubChem CID106486373
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine
SMILESCNCc1cccc(Oc2c([N+](=O)[O-])nc(C)n2C)c1
InChIInChI=1S/C13H16N4O3/c1-9-15-12(17(18)19)13(16(9)3)20-11-6-4-5-10(7-11)8-14-2/h4-7,14H,8H2,1-3H3
InChIKeyMESCEEGJCPXJDI-UHFFFAOYSA-N
XLogP2.15
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanamine
CID 106486385
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-[3-(4-methoxy-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 103201891
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
1-[3-(2,5-difluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63941746
1,3-dimethyl-5-[3-(methylaminomethyl)phenoxy]pyrazole-4-carboxamide
CID 106486383
N-methyl-1-[3-(1-methylpyrazol-4-yl)oxyphenyl]methanamine
CID 116793113
N-methyl-1-(3-methyl-1-nitroimidazo[1,5-a]pyridin-6-yl)methanamine
CID 83889314
2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
CID 61397980
N-methyl-1-[3-(5-methylpyrimidin-2-yl)oxyphenyl]methanamine
CID 106486575
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine (CID 106486373) is 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine is CNCc1cccc(Oc2c([N+](=O)[O-])nc(C)n2C)c1.
What is the InChIKey of 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine?
The InChIKey is MESCEEGJCPXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9-15-12(17(18)19)13(16(9)3)20-11-6-4-5-10(7-11)8-14-2/h4-7,14H,8H2,1-3H3.
What are the key properties of 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine?
1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine has a molecular weight of 276.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 106486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).