methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate

C14H21NO3 — CID 60690958

IUPACmethyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cccc(OC)c1)C(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)13(14(16)18-4)15-9-11-6-5-7-12(8-11)17-3/h5-8,10,13,15H,9H2,1-4H3
InChIKeyJIAGTWJRPUMAOZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate

methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate (PubChem CID 60690958) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
PubChem CID60690958
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cccc(OC)c1)C(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)13(14(16)18-4)15-9-11-6-5-7-12(8-11)17-3/h5-8,10,13,15H,9H2,1-4H3
InChIKeyJIAGTWJRPUMAOZ-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625
2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 43499761
(2R)-2-acetamido-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 9495719
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
methyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 54959179
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
CID 24762010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate (CID 60690958) is methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1cccc(OC)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate?
The InChIKey is JIAGTWJRPUMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)13(14(16)18-4)15-9-11-6-5-7-12(8-11)17-3/h5-8,10,13,15H,9H2,1-4H3.
What are the key properties of methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate?
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 60690958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).