2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol

C12H17N3O2 — CID 115120857

IUPAC2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
SMILESNC(CO)CNCCc1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O2/c13-10(7-16)6-14-4-3-9-1-2-11-12(5-9)17-8-15-11/h1-2,5,8,10,14,16H,3-4,6-7,13H2
InChIKeyXZASUCBFPYLLOB-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.28
Rot. Bonds6

About 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol

2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol (PubChem CID 115120857) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
PubChem CID115120857
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
SMILESNC(CO)CNCCc1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O2/c13-10(7-16)6-14-4-3-9-1-2-11-12(5-9)17-8-15-11/h1-2,5,8,10,14,16H,3-4,6-7,13H2
InChIKeyXZASUCBFPYLLOB-UHFFFAOYSA-N
XLogP0.28
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251673
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255151
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
CID 115245921
2-(1,3-benzoxazol-5-yl)-N-ethylethanamine
CID 82490944
2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol?
The IUPAC name of 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol (CID 115120857) is 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol.
What is the SMILES notation for 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol?
The canonical SMILES for 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol is NC(CO)CNCCc1ccc2ncoc2c1.
What is the InChIKey of 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol?
The InChIKey is XZASUCBFPYLLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-10(7-16)6-14-4-3-9-1-2-11-12(5-9)17-8-15-11/h1-2,5,8,10,14,16H,3-4,6-7,13H2.
What are the key properties of 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol?
2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol has a molecular weight of 235.29 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol is sourced from PubChem (CID 115120857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).