2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol

C12H17N3O3 — CID 106308929

IUPAC2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
SMILESNc1ccc2oc(NCCCOCCO)nc2c1
InChIInChI=1S/C12H17N3O3/c13-9-2-3-11-10(8-9)15-12(18-11)14-4-1-6-17-7-5-16/h2-3,8,16H,1,4-7,13H2,(H,14,15)
InChIKeyZZOBBQCVICAKPV-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.22
Rot. Bonds7

About 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol

2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol (PubChem CID 106308929) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
PubChem CID106308929
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
SMILESNc1ccc2oc(NCCCOCCO)nc2c1
InChIInChI=1S/C12H17N3O3/c13-9-2-3-11-10(8-9)15-12(18-11)14-4-1-6-17-7-5-16/h2-3,8,16H,1,4-7,13H2,(H,14,15)
InChIKeyZZOBBQCVICAKPV-UHFFFAOYSA-N
XLogP1.22
TPSA93.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(6-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308873
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,6-diamine
CID 82941930
2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
CID 79890125
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol
CID 114152950
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine
CID 79890051
2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
CID 79885020
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol (CID 106308929) is 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol is Nc1ccc2oc(NCCCOCCO)nc2c1.
What is the InChIKey of 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol?
The InChIKey is ZZOBBQCVICAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-9-2-3-11-10(8-9)15-12(18-11)14-4-1-6-17-7-5-16/h2-3,8,16H,1,4-7,13H2,(H,14,15).
What are the key properties of 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol?
2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol has a molecular weight of 251.29 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol is sourced from PubChem (CID 106308929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).