N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine

C14H18N4O2 — CID 18095360

IUPACN-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
SMILESCCc1ccc(CN(C)c2c([N+](=O)[O-])ncn2C)cc1
InChIInChI=1S/C14H18N4O2/c1-4-11-5-7-12(8-6-11)9-16(2)14-13(18(19)20)15-10-17(14)3/h5-8,10H,4,9H2,1-3H3
InChIKeyCDRJCRPPGWTMNJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.53
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine

N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 18095360) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID18095360
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
SMILESCCc1ccc(CN(C)c2c([N+](=O)[O-])ncn2C)cc1
InChIInChI=1S/C14H18N4O2/c1-4-11-5-7-12(8-6-11)9-16(2)14-13(18(19)20)15-10-17(14)3/h5-8,10H,4,9H2,1-3H3
InChIKeyCDRJCRPPGWTMNJ-UHFFFAOYSA-N
XLogP2.53
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine (CID 18095360) is N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine is CCc1ccc(CN(C)c2c([N+](=O)[O-])ncn2C)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is CDRJCRPPGWTMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-11-5-7-12(8-6-11)9-16(2)14-13(18(19)20)15-10-17(14)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 274.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).