methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate

C16H25NO4 — CID 65236015

IUPACmethyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate
SMILESCCCNC(C)(CC(=O)OC)c1cc(OC)ccc1OC
InChIInChI=1S/C16H25NO4/c1-6-9-17-16(2,11-15(18)21-5)13-10-12(19-3)7-8-14(13)20-4/h7-8,10,17H,6,9,11H2,1-5H3
InChIKeyFTNODTQRFHCKNN-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.48
Rot. Bonds8

About methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate

methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate (PubChem CID 65236015) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate
PubChem CID65236015
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate
SMILESCCCNC(C)(CC(=O)OC)c1cc(OC)ccc1OC
InChIInChI=1S/C16H25NO4/c1-6-9-17-16(2,11-15(18)21-5)13-10-12(19-3)7-8-14(13)20-4/h7-8,10,17H,6,9,11H2,1-5H3
InChIKeyFTNODTQRFHCKNN-UHFFFAOYSA-N
XLogP2.48
TPSA56.79 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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
CID 79849072
methyl 2-(2,5-dimethoxyphenyl)-2-(2-methoxyethylamino)propanoate
CID 62540483
2-(2,5-dimethoxyphenyl)-2-(2-methylpropylamino)propanamide
CID 60992136
3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
methyl 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62395777
2-(diethylamino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 43803580
3-(2,5-dimethoxyphenyl)-N,3-dimethylbutan-1-amine
CID 79831012
methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174206
2-(1-chloro-2-methylpropan-2-yl)-1,4-dimethoxybenzene
CID 82081447
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate?
The IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate (CID 65236015) is methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate.
What is the SMILES notation for methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate?
The canonical SMILES for methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate is CCCNC(C)(CC(=O)OC)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate?
The InChIKey is FTNODTQRFHCKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-9-17-16(2,11-15(18)21-5)13-10-12(19-3)7-8-14(13)20-4/h7-8,10,17H,6,9,11H2,1-5H3.
What are the key properties of methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate?
methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate is sourced from PubChem (CID 65236015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).