2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid

C13H17F2NO4 — CID 43148251

IUPAC2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(CC(CN)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H17F2NO4/c1-2-19-11-6-8(5-9(7-16)12(17)18)3-4-10(11)20-13(14)15/h3-4,6,9,13H,2,5,7,16H2,1H3,(H,17,18)
InChIKeyZARPTAYLGRVGPV-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.89
Rot. Bonds8

About 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid

2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (PubChem CID 43148251) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
PubChem CID43148251
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(CC(CN)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H17F2NO4/c1-2-19-11-6-8(5-9(7-16)12(17)18)3-4-10(11)20-13(14)15/h3-4,6,9,13H,2,5,7,16H2,1H3,(H,17,18)
InChIKeyZARPTAYLGRVGPV-UHFFFAOYSA-N
XLogP1.89
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
CID 43148359
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
4-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methoxybutanamide
CID 120588442
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methylethane-1,2-diamine
CID 55104178
4-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methoxy-N-methylbutanamide;hydrochloride
CID 120588496
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (CID 43148251) is 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is CCOc1cc(CC(CN)C(=O)O)ccc1OC(F)F.
What is the InChIKey of 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The InChIKey is ZARPTAYLGRVGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-2-19-11-6-8(5-9(7-16)12(17)18)3-4-10(11)20-13(14)15/h3-4,6,9,13H,2,5,7,16H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 43148251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).