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

C14H18N4O3 — CID 80835120

IUPAC3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCc2c(C)noc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-4-15-11-5-12(7-13(6-11)18(19)20)16-8-14-9(2)17-21-10(14)3/h5-7,15-16H,4,8H2,1-3H3
InChIKeyNACCBHLVNABQCS-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.24
Rot. Bonds6

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

3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80835120) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80835120
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCc2c(C)noc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-4-15-11-5-12(7-13(6-11)18(19)20)16-8-14-9(2)17-21-10(14)3/h5-7,15-16H,4,8H2,1-3H3
InChIKeyNACCBHLVNABQCS-UHFFFAOYSA-N
XLogP3.24
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 106424261
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 79232708
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 79035565
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
CID 47983753
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 78942120

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80835120) is 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NCc2c(C)noc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is NACCBHLVNABQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-15-11-5-12(7-13(6-11)18(19)20)16-8-14-9(2)17-21-10(14)3/h5-7,15-16H,4,8H2,1-3H3.
What are the key properties of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 290.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80835120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).