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

C14H17N3O3 — CID 106370518

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCc1nc(CNC(C)c2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C14H17N3O3/c1-9-11(3)20-14(16-9)8-15-10(2)12-4-6-13(7-5-12)17(18)19/h4-7,10,15H,8H2,1-3H3
InChIKeyGSRAITYSKOBDIB-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.05
Rot. Bonds5

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 106370518) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID106370518
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCc1nc(CNC(C)c2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C14H17N3O3/c1-9-11(3)20-14(16-9)8-15-10(2)12-4-6-13(7-5-12)17(18)19/h4-7,10,15H,8H2,1-3H3
InChIKeyGSRAITYSKOBDIB-UHFFFAOYSA-N
XLogP3.05
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.05
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'}

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Related Compounds

1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54965551
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 86825318
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
1-(4-nitrophenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 79822798
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
1-(2,3-dihydro-1H-inden-5-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913382
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 115989337
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62995614
N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 79822198
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine (CID 106370518) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine is Cc1nc(CNC(C)c2ccc([N+](=O)[O-])cc2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is GSRAITYSKOBDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-11(3)20-14(16-9)8-15-10(2)12-4-6-13(7-5-12)17(18)19/h4-7,10,15H,8H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 275.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 106370518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).