N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine

C14H17N3O4 — CID 78942120

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCc1c(C)noc1C
InChIInChI=1S/C14H17N3O4/c1-9-13(10(2)21-16-9)8-15-7-11-6-12(17(18)19)4-5-14(11)20-3/h4-6,15H,7-8H2,1-3H3
InChIKeyOAXDVGCLUTWIAB-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.50
Rot. Bonds6

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine (PubChem CID 78942120) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
PubChem CID78942120
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCc1c(C)noc1C
InChIInChI=1S/C14H17N3O4/c1-9-13(10(2)21-16-9)8-15-7-11-6-12(17(18)19)4-5-14(11)20-3/h4-6,15H,7-8H2,1-3H3
InChIKeyOAXDVGCLUTWIAB-UHFFFAOYSA-N
XLogP2.50
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 112724642
1-(2-methoxy-5-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399397
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955368
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 47959232

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine (CID 78942120) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine is COc1ccc([N+](=O)[O-])cc1CNCc1c(C)noc1C.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine?
The InChIKey is OAXDVGCLUTWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-13(10(2)21-16-9)8-15-7-11-6-12(17(18)19)4-5-14(11)20-3/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine has a molecular weight of 291.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine is sourced from PubChem (CID 78942120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).