4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine

C15H13N3O3 — CID 79881677

IUPAC4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCCc3ccccc3)nc12
InChIInChI=1S/C15H13N3O3/c19-18(20)12-7-4-8-13-14(12)17-15(21-13)16-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyPUSAJAFLLQAAIT-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.39
Rot. Bonds5

About 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine

4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine (PubChem CID 79881677) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
PubChem CID79881677
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCCc3ccccc3)nc12
InChIInChI=1S/C15H13N3O3/c19-18(20)12-7-4-8-13-14(12)17-15(21-13)16-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyPUSAJAFLLQAAIT-UHFFFAOYSA-N
XLogP3.39
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.39
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

N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 106404926
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883996
2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 106248244
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine (CID 79881677) is 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NCCc3ccccc3)nc12.
What is the InChIKey of 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
The InChIKey is PUSAJAFLLQAAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-18(20)12-7-4-8-13-14(12)17-15(21-13)16-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17).
What are the key properties of 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine?
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine has a molecular weight of 283.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).