methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate

C15H23NO3 — CID 115123520

IUPACmethyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate
SMILESCOC(=O)CCC(O)CNc1ccc(C)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-10-5-7-14(12(3)11(10)2)16-9-13(17)6-8-15(18)19-4/h5,7,13,16-17H,6,8-9H2,1-4H3
InChIKeyZMVQJNRQZXLIAP-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate

methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate (PubChem CID 115123520) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate
PubChem CID115123520
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate
SMILESCOC(=O)CCC(O)CNc1ccc(C)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-10-5-7-14(12(3)11(10)2)16-9-13(17)6-8-15(18)19-4/h5,7,13,16-17H,6,8-9H2,1-4H3
InChIKeyZMVQJNRQZXLIAP-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate
CID 115123526
1-amino-3-(2,3,4-trimethylanilino)propan-2-ol
CID 115121186
methyl 4-hydroxy-5-(pyridin-2-ylamino)pentanoate
CID 115123515
methyl (4R)-4-hydroxy-5-(methylamino)pentanoate
CID 129125188
N-[3-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenyl]acetamide
CID 168638082
methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
CID 115233608
1-N-(2,3,4-trimethylphenyl)propane-1,2-diamine
CID 115196344
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
N-(methoxymethyl)-2,3,4-trimethylaniline
CID 115258290
methyl 4-hydroxy-5-(2-pyridin-2-ylethylamino)pentanoate
CID 115123641
methyl 5-[(2-fluorophenyl)methylamino]-4-hydroxypentanoate
CID 115123586
methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
CID 168639762

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate?
The IUPAC name of methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate (CID 115123520) is methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate.
What is the SMILES notation for methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate?
The canonical SMILES for methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate is COC(=O)CCC(O)CNc1ccc(C)c(C)c1C.
What is the InChIKey of methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate?
The InChIKey is ZMVQJNRQZXLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-5-7-14(12(3)11(10)2)16-9-13(17)6-8-15(18)19-4/h5,7,13,16-17H,6,8-9H2,1-4H3.
What are the key properties of methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate?
methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate has a molecular weight of 265.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-(2,3,4-trimethylanilino)pentanoate is sourced from PubChem (CID 115123520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).