methyl 3-(5-amino-2-methylphenyl)butanoate

C12H17NO2 — CID 84675386

IUPACmethyl 3-(5-amino-2-methylphenyl)butanoate
SMILESCOC(=O)CC(C)c1cc(N)ccc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(13)7-11(8)9(2)6-12(14)15-3/h4-5,7,9H,6,13H2,1-3H3
InChIKeyOXFIGJSZXFPKSY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.24
Rot. Bonds3

About methyl 3-(5-amino-2-methylphenyl)butanoate

methyl 3-(5-amino-2-methylphenyl)butanoate (PubChem CID 84675386) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-(5-amino-2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-methylphenyl)butanoate
PubChem CID84675386
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-(5-amino-2-methylphenyl)butanoate
SMILESCOC(=O)CC(C)c1cc(N)ccc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(13)7-11(8)9(2)6-12(14)15-3/h4-5,7,9H,6,13H2,1-3H3
InChIKeyOXFIGJSZXFPKSY-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid
CID 126527100
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
methyl 3-(4-amino-2-methylphenyl)-3-(ethylamino)propanoate
CID 118284140
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 3-(3,5-dimethylphenyl)butanoate
CID 171372815
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-methylphenyl)butanoate?
The IUPAC name of methyl 3-(5-amino-2-methylphenyl)butanoate (CID 84675386) is methyl 3-(5-amino-2-methylphenyl)butanoate.
What is the SMILES notation for methyl 3-(5-amino-2-methylphenyl)butanoate?
The canonical SMILES for methyl 3-(5-amino-2-methylphenyl)butanoate is COC(=O)CC(C)c1cc(N)ccc1C.
What is the InChIKey of methyl 3-(5-amino-2-methylphenyl)butanoate?
The InChIKey is OXFIGJSZXFPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-10(13)7-11(8)9(2)6-12(14)15-3/h4-5,7,9H,6,13H2,1-3H3.
What are the key properties of methyl 3-(5-amino-2-methylphenyl)butanoate?
methyl 3-(5-amino-2-methylphenyl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-methylphenyl)butanoate is sourced from PubChem (CID 84675386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).