1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol

C18H19N3O5 — CID 67920786

IUPAC1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol
SMILESCC(O)C(Oc1ccc([N+](=O)[O-])cc1)N(C)Cc1nc2ccccc2o1
InChIInChI=1S/C18H19N3O5/c1-12(22)18(25-14-9-7-13(8-10-14)21(23)24)20(2)11-17-19-15-5-3-4-6-16(15)26-17/h3-10,12,18,22H,11H2,1-2H3
InChIKeyVSWRQZGNNQZZGQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.95
Rot. Bonds7

About 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol

1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol (PubChem CID 67920786) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol
PubChem CID67920786
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol
SMILESCC(O)C(Oc1ccc([N+](=O)[O-])cc1)N(C)Cc1nc2ccccc2o1
InChIInChI=1S/C18H19N3O5/c1-12(22)18(25-14-9-7-13(8-10-14)21(23)24)20(2)11-17-19-15-5-3-4-6-16(15)26-17/h3-10,12,18,22H,11H2,1-2H3
InChIKeyVSWRQZGNNQZZGQ-UHFFFAOYSA-N
XLogP2.95
TPSA101.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol (CID 67920786) is 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol is CC(O)C(Oc1ccc([N+](=O)[O-])cc1)N(C)Cc1nc2ccccc2o1.
What is the InChIKey of 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol?
The InChIKey is VSWRQZGNNQZZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12(22)18(25-14-9-7-13(8-10-14)21(23)24)20(2)11-17-19-15-5-3-4-6-16(15)26-17/h3-10,12,18,22H,11H2,1-2H3.
What are the key properties of 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol?
1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol has a molecular weight of 357.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 67920786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).