ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate

C16H25NO4 — CID 22493983

IUPACethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c(CN)c1)OC(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-16(18)15(21-11(2)3)9-12-6-7-14(19-4)13(8-12)10-17/h6-8,11,15H,5,9-10,17H2,1-4H3
InChIKeyIPGWVGWWRJXEKY-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.05
Rot. Bonds8

About ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate

ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate (PubChem CID 22493983) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
PubChem CID22493983
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c(CN)c1)OC(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-16(18)15(21-11(2)3)9-12-6-7-14(19-4)13(8-12)10-17/h6-8,11,15H,5,9-10,17H2,1-4H3
InChIKeyIPGWVGWWRJXEKY-UHFFFAOYSA-N
XLogP2.05
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
CID 69006684
ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
CID 142193257
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid
CID 22493890
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
The IUPAC name of ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate (CID 22493983) is ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate.
What is the SMILES notation for ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
The canonical SMILES for ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate is CCOC(=O)C(Cc1ccc(OC)c(CN)c1)OC(C)C.
What is the InChIKey of ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
The InChIKey is IPGWVGWWRJXEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-20-16(18)15(21-11(2)3)9-12-6-7-14(19-4)13(8-12)10-17/h6-8,11,15H,5,9-10,17H2,1-4H3.
What are the key properties of ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate has a molecular weight of 295.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate is sourced from PubChem (CID 22493983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).