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

C14H19N3O3 — CID 24828608

IUPACN-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
SMILESCCN(CC)C[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C14H19N3O3/c1-3-16(4-2)9-12-10-20-14(15-12)11-5-7-13(8-6-11)17(18)19/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyUNRULTBLJWVKHQ-GFCCVEGCSA-N
MW277.32 g/mol
LogP2.08
Rot. Bonds6

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

N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine (PubChem CID 24828608) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
PubChem CID24828608
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
SMILESCCN(CC)C[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C14H19N3O3/c1-3-16(4-2)9-12-10-20-14(15-12)11-5-7-13(8-6-11)17(18)19/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyUNRULTBLJWVKHQ-GFCCVEGCSA-N
XLogP2.08
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

2-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
N-hydroxy-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxamide
CID 10922966
2-(3-Nitrophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 16654933
(4R)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828464
(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828467
N-ethyl-N-[[(4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
CID 24828470
(5R)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828603
N-ethyl-N-[[(5S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl]ethanamine
CID 24828746
(4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828752
N-ethyl-N-[[(5R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl]ethanamine
CID 24828756
2-(4-Nitrophenyl)-4-propan-2-ylmorpholine;hydrochloride
CID 90674350
methyl (4S)-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46889290

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine (CID 24828608) is N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine is CCN(CC)C[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1.
What is the InChIKey of N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine?
The InChIKey is UNRULTBLJWVKHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-16(4-2)9-12-10-20-14(15-12)11-5-7-13(8-6-11)17(18)19/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine?
N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine has a molecular weight of 277.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 24828608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).