methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate

C16H25NO4 — CID 3744499

IUPACmethyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC(O)COC(C)(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-11-14(18)10-17(4)13-8-6-12(7-9-13)15(19)20-5/h6-9,14,18H,10-11H2,1-5H3
InChIKeyVTCNLISAQIAAAU-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.09
Rot. Bonds6

About methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate

methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate (PubChem CID 3744499) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate
PubChem CID3744499
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC(O)COC(C)(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-11-14(18)10-17(4)13-8-6-12(7-9-13)15(19)20-5/h6-9,14,18H,10-11H2,1-5H3
InChIKeyVTCNLISAQIAAAU-UHFFFAOYSA-N
XLogP2.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate with MolForge

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Related Compounds

methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110932796
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate
CID 10995744
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
CID 115123263
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
4-chloro-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]benzamide
CID 166959386
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate?
The IUPAC name of methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate (CID 3744499) is methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate?
The canonical SMILES for methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate is COC(=O)c1ccc(N(C)CC(O)COC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate?
The InChIKey is VTCNLISAQIAAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)21-11-14(18)10-17(4)13-8-6-12(7-9-13)15(19)20-5/h6-9,14,18H,10-11H2,1-5H3.
What are the key properties of methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate?
methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate has a molecular weight of 295.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate is sourced from PubChem (CID 3744499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).