N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline

C14H17N3O3 — CID 102605183

IUPACN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
SMILESCc1cccc(NC(C)c2c(C)noc2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-8-6-5-7-12(14(8)17(18)19)15-9(2)13-10(3)16-20-11(13)4/h5-7,9,15H,1-4H3
InChIKeyNXKVUTJQGGSJCM-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.68
Rot. Bonds4

About N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline (PubChem CID 102605183) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
PubChem CID102605183
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
SMILESCc1cccc(NC(C)c2c(C)noc2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-8-6-5-7-12(14(8)17(18)19)15-9(2)13-10(3)16-20-11(13)4/h5-7,9,15H,1-4H3
InChIKeyNXKVUTJQGGSJCM-UHFFFAOYSA-N
XLogP3.68
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.68
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'}

Analyze N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 114041311
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate
CID 75381288
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
CID 79241805
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
CID 106891621
2-bromo-6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzonitrile
CID 114881173
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline?
The IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline (CID 102605183) is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline is Cc1cccc(NC(C)c2c(C)noc2C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline?
The InChIKey is NXKVUTJQGGSJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-6-5-7-12(14(8)17(18)19)15-9(2)13-10(3)16-20-11(13)4/h5-7,9,15H,1-4H3.
What are the key properties of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline?
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline has a molecular weight of 275.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).