(2,6-dimethylphenyl) 4-aminobutanoate

C12H17NO2 — CID 67242908

IUPAC(2,6-dimethylphenyl) 4-aminobutanoate
SMILESCc1cccc(C)c1OC(=O)CCCN
InChIInChI=1S/C12H17NO2/c1-9-5-3-6-10(2)12(9)15-11(14)7-4-8-13/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyKVCBEGNGMSVFNM-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.95
Rot. Bonds4

About (2,6-dimethylphenyl) 4-aminobutanoate

(2,6-dimethylphenyl) 4-aminobutanoate (PubChem CID 67242908) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 4-aminobutanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 4-aminobutanoate
PubChem CID67242908
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2,6-dimethylphenyl) 4-aminobutanoate
SMILESCc1cccc(C)c1OC(=O)CCCN
InChIInChI=1S/C12H17NO2/c1-9-5-3-6-10(2)12(9)15-11(14)7-4-8-13/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyKVCBEGNGMSVFNM-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 2493229
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
phenyl 4-aminobutanoate
CID 54753951
dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride
CID 16204
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206055
5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
CID 91708960
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
(3-methylphenyl) 3-aminopropanoate
CID 82111471
phenyl 6-aminohexanoate
CID 67610552

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 4-aminobutanoate?
The IUPAC name of (2,6-dimethylphenyl) 4-aminobutanoate (CID 67242908) is (2,6-dimethylphenyl) 4-aminobutanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 4-aminobutanoate?
The canonical SMILES for (2,6-dimethylphenyl) 4-aminobutanoate is Cc1cccc(C)c1OC(=O)CCCN.
What is the InChIKey of (2,6-dimethylphenyl) 4-aminobutanoate?
The InChIKey is KVCBEGNGMSVFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-5-3-6-10(2)12(9)15-11(14)7-4-8-13/h3,5-6H,4,7-8,13H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 4-aminobutanoate?
(2,6-dimethylphenyl) 4-aminobutanoate has a molecular weight of 207.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 4-aminobutanoate is sourced from PubChem (CID 67242908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).