1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol

C18H19N3O4 — CID 111913355

IUPAC1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol
SMILESCCC(O)CN(Cc1nc2cc([N+](=O)[O-])ccc2o1)c1ccccc1
InChIInChI=1S/C18H19N3O4/c1-2-15(22)11-20(13-6-4-3-5-7-13)12-18-19-16-10-14(21(23)24)8-9-17(16)25-18/h3-10,15,22H,2,11-12H2,1H3
InChIKeyHIUFIFCYZQUQEH-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.51
Rot. Bonds7

About 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol

1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol (PubChem CID 111913355) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol.

Molecular Properties

Compound Name1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol
PubChem CID111913355
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol
SMILESCCC(O)CN(Cc1nc2cc([N+](=O)[O-])ccc2o1)c1ccccc1
InChIInChI=1S/C18H19N3O4/c1-2-15(22)11-20(13-6-4-3-5-7-13)12-18-19-16-10-14(21(23)24)8-9-17(16)25-18/h3-10,15,22H,2,11-12H2,1H3
InChIKeyHIUFIFCYZQUQEH-UHFFFAOYSA-N
XLogP3.51
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 19813428
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
CID 51132768
(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
CID 25187213
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol
CID 107733910
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol
CID 67920786
3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
CID 71915245
3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine
CID 87022267
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033

Frequently Asked Questions

What is the IUPAC name of 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol?
The IUPAC name of 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol (CID 111913355) is 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol.
What is the SMILES notation for 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol?
The canonical SMILES for 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol is CCC(O)CN(Cc1nc2cc([N+](=O)[O-])ccc2o1)c1ccccc1.
What is the InChIKey of 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol?
The InChIKey is HIUFIFCYZQUQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-15(22)11-20(13-6-4-3-5-7-13)12-18-19-16-10-14(21(23)24)8-9-17(16)25-18/h3-10,15,22H,2,11-12H2,1H3.
What are the key properties of 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol?
1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol has a molecular weight of 341.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol is sourced from PubChem (CID 111913355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).