1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine

C13H16N4O2 — CID 103111946

IUPAC1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
SMILESCCn1ccnc1NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N4O2/c1-3-16-8-7-14-13(16)15-9-11-5-4-6-12(10(11)2)17(18)19/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyQBTJHAGQUWQVCF-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.73
Rot. Bonds5

About 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine

1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine (PubChem CID 103111946) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine.

Molecular Properties

Compound Name1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
PubChem CID103111946
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
SMILESCCn1ccnc1NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N4O2/c1-3-16-8-7-14-13(16)15-9-11-5-4-6-12(10(11)2)17(18)19/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyQBTJHAGQUWQVCF-UHFFFAOYSA-N
XLogP2.73
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-3-[(2-nitrophenyl)methylamino]pyrazin-2-one
CID 62927584
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
CID 103111788
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-ethyl-N-[[2-(methoxymethyl)phenyl]methyl]imidazol-2-amine
CID 62139154
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
6-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine?
The IUPAC name of 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine (CID 103111946) is 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine.
What is the SMILES notation for 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine?
The canonical SMILES for 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine is CCn1ccnc1NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine?
The InChIKey is QBTJHAGQUWQVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-16-8-7-14-13(16)15-9-11-5-4-6-12(10(11)2)17(18)19/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine?
1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine has a molecular weight of 260.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine is sourced from PubChem (CID 103111946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).