3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine

C16H16N4O3 — CID 40729024

IUPAC3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCOc1ccc2ccccc2c1
InChIInChI=1S/C16H16N4O3/c1-19-11-18-16(20(21)22)15(19)17-8-9-23-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,17H,8-9H2,1H3
InChIKeyQSRCIXJOZHCKOT-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.97
Rot. Bonds6

About 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine

3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine (PubChem CID 40729024) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine
PubChem CID40729024
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCOc1ccc2ccccc2c1
InChIInChI=1S/C16H16N4O3/c1-19-11-18-16(20(21)22)15(19)17-8-9-23-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,17H,8-9H2,1H3
InChIKeyQSRCIXJOZHCKOT-UHFFFAOYSA-N
XLogP2.97
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 63238026
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide
CID 31667015
N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
CID 113338968
N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 113233506
N-(2-naphthalen-2-yloxyethyl)-5-nitropyridin-2-amine
CID 26448348
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
CID 63120938
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine (CID 40729024) is 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCCOc1ccc2ccccc2c1.
What is the InChIKey of 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine?
The InChIKey is QSRCIXJOZHCKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-11-18-16(20(21)22)15(19)17-8-9-23-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,17H,8-9H2,1H3.
What are the key properties of 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine?
3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine has a molecular weight of 312.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 40729024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).