N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine

C14H18N4O3 — CID 18095996

IUPACN-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
SMILESCOc1ccc(C)cc1CN(C)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C14H18N4O3/c1-10-5-6-12(21-4)11(7-10)8-16(2)14-13(18(19)20)15-9-17(14)3/h5-7,9H,8H2,1-4H3
InChIKeyCWRGJGGTKRFBFW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.28
Rot. Bonds5

About N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine

N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 18095996) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID18095996
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
SMILESCOc1ccc(C)cc1CN(C)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C14H18N4O3/c1-10-5-6-12(21-4)11(7-10)8-16(2)14-13(18(19)20)15-9-17(14)3/h5-7,9H,8H2,1-4H3
InChIKeyCWRGJGGTKRFBFW-UHFFFAOYSA-N
XLogP2.28
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
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-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095360
1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol
CID 54979339
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
CID 5131607
N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
CID 3826571
N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 27818248
2-[(2-methoxy-5-methylphenyl)methyl-methylamino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8805437
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133432313
4-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridine
CID 4249136
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine (CID 18095996) is N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine is COc1ccc(C)cc1CN(C)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is CWRGJGGTKRFBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10-5-6-12(21-4)11(7-10)8-16(2)14-13(18(19)20)15-9-17(14)3/h5-7,9H,8H2,1-4H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 290.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).