methyl 2-[(2-methylphenyl)methylamino]butanoate

C13H19NO2 — CID 115353062

IUPACmethyl 2-[(2-methylphenyl)methylamino]butanoate
SMILESCCC(NCc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H19NO2/c1-4-12(13(15)16-3)14-9-11-8-6-5-7-10(11)2/h5-8,12,14H,4,9H2,1-3H3
InChIKeyVVUZPVIUIHHGAR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.04
Rot. Bonds5

About methyl 2-[(2-methylphenyl)methylamino]butanoate

methyl 2-[(2-methylphenyl)methylamino]butanoate (PubChem CID 115353062) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-[(2-methylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylphenyl)methylamino]butanoate
PubChem CID115353062
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-[(2-methylphenyl)methylamino]butanoate
SMILESCCC(NCc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H19NO2/c1-4-12(13(15)16-3)14-9-11-8-6-5-7-10(11)2/h5-8,12,14H,4,9H2,1-3H3
InChIKeyVVUZPVIUIHHGAR-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
(2S)-2-amino-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119270636
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide
CID 61120290
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one
CID 90780067
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylphenyl)methylamino]butanoate?
The IUPAC name of methyl 2-[(2-methylphenyl)methylamino]butanoate (CID 115353062) is methyl 2-[(2-methylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 2-[(2-methylphenyl)methylamino]butanoate?
The canonical SMILES for methyl 2-[(2-methylphenyl)methylamino]butanoate is CCC(NCc1ccccc1C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylphenyl)methylamino]butanoate?
The InChIKey is VVUZPVIUIHHGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-12(13(15)16-3)14-9-11-8-6-5-7-10(11)2/h5-8,12,14H,4,9H2,1-3H3.
What are the key properties of methyl 2-[(2-methylphenyl)methylamino]butanoate?
methyl 2-[(2-methylphenyl)methylamino]butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylphenyl)methylamino]butanoate is sourced from PubChem (CID 115353062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).