2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium

C13H21N2O3+ — CID 163457922

IUPAC2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium
SMILESCCC(=O)c1cc(OCCN)cc(OCC[NH3+])c1
InChIInChI=1S/C13H20N2O3/c1-2-13(16)10-7-11(17-5-3-14)9-12(8-10)18-6-4-15/h7-9H,2-6,14-15H2,1H3/p+1
InChIKeyBMAYSFOJWCKKPU-UHFFFAOYSA-O
MW253.32 g/mol
LogP0.24
Rot. Bonds8

About 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium

2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium (PubChem CID 163457922) has the molecular formula C13H21N2O3+ and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium
PubChem CID163457922
Molecular FormulaC13H21N2O3+
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium
SMILESCCC(=O)c1cc(OCCN)cc(OCC[NH3+])c1
InChIInChI=1S/C13H20N2O3/c1-2-13(16)10-7-11(17-5-3-14)9-12(8-10)18-6-4-15/h7-9H,2-6,14-15H2,1H3/p+1
InChIKeyBMAYSFOJWCKKPU-UHFFFAOYSA-O
XLogP0.24
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-acetyl-5-(2-aminoethoxy)phenyl]ethanone
CID 160658832
1-(3-fluoro-5-propoxyphenyl)propan-1-one
CID 91655290
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one
CID 58136949
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186
1-[6-acetyl-4-(2-aminoethoxy)-2-pyridinyl]ethanone
CID 101024383
3,5-di(pentadecoxy)benzamide
CID 69275649
3,5-bis(2-aminoethoxy)benzaldehyde
CID 89220527
1-[3-bromo-5-(cyclopropylmethoxy)phenyl]propan-1-one
CID 162239378
methyl 4-(2-aminoethoxy)-2,6-difluorobenzoate;hydrochloride
CID 69214837
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium?
The IUPAC name of 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium (CID 163457922) is 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium.
What is the SMILES notation for 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium?
The canonical SMILES for 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium is CCC(=O)c1cc(OCCN)cc(OCC[NH3+])c1.
What is the InChIKey of 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium?
The InChIKey is BMAYSFOJWCKKPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O3/c1-2-13(16)10-7-11(17-5-3-14)9-12(8-10)18-6-4-15/h7-9H,2-6,14-15H2,1H3/p+1.
What are the key properties of 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium?
2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium has a molecular weight of 253.32 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium is sourced from PubChem (CID 163457922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).