N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

C14H17N3O4 — CID 65288273

IUPACN-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H17N3O4/c1-3-6-15-8-11-9-21-14(16-11)10-4-5-13(20-2)12(7-10)17(18)19/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyTXBRMGMYRSOBHV-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.76
Rot. Bonds7

About N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 65288273) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID65288273
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H17N3O4/c1-3-6-15-8-11-9-21-14(16-11)10-4-5-13(20-2)12(7-10)17(18)19/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyTXBRMGMYRSOBHV-UHFFFAOYSA-N
XLogP2.76
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.76
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-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287971
N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62139036
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 81307526
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
2-(3,4-dimethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56673253
2-(2,5-dimethoxyphenyl)-N-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56659063
4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
CID 133360951
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
2-methoxy-N-[(2-naphthalen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 65288455
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
N-[[2-(3-chloro-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 81324992

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 65288273) is N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1coc(-c2ccc(OC)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is TXBRMGMYRSOBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-6-15-8-11-9-21-14(16-11)10-4-5-13(20-2)12(7-10)17(18)19/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 291.31 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 65288273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).