propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate

C18H21NO3 — CID 153356647

IUPACpropan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate
SMILESCc1ccc(Oc2ccccc2C(=O)OC(C)C)c(N)c1C
InChIInChI=1S/C18H21NO3/c1-11(2)21-18(20)14-7-5-6-8-15(14)22-16-10-9-12(3)13(4)17(16)19/h5-11H,19H2,1-4H3
InChIKeyDKISSKVVQZUGMP-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.24
Rot. Bonds4

About propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate

propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate (PubChem CID 153356647) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate
PubChem CID153356647
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namepropan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate
SMILESCc1ccc(Oc2ccccc2C(=O)OC(C)C)c(N)c1C
InChIInChI=1S/C18H21NO3/c1-11(2)21-18(20)14-7-5-6-8-15(14)22-16-10-9-12(3)13(4)17(16)19/h5-11H,19H2,1-4H3
InChIKeyDKISSKVVQZUGMP-UHFFFAOYSA-N
XLogP4.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
propan-2-yl 2-amino-3-methyl-5-phenoxybenzoate
CID 63897464
[(2S)-1-amino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498474
propan-2-yl 4-(2,3-diphenyl-4-propan-2-yloxycarbonylphenoxy)-2,3-diphenylbenzoate
CID 141433722
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
propan-2-yl 2-amino-6-fluoro-3-methylbenzoate
CID 60837625
1-[2-(2,4-dimethylphenoxy)phenyl]ethanone
CID 14797515
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
2-(2-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 175986634
propan-2-yl 2-(16-methylheptadecoxy)benzoate
CID 139715395

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate?
The IUPAC name of propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate (CID 153356647) is propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate?
The canonical SMILES for propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate is Cc1ccc(Oc2ccccc2C(=O)OC(C)C)c(N)c1C.
What is the InChIKey of propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate?
The InChIKey is DKISSKVVQZUGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11(2)21-18(20)14-7-5-6-8-15(14)22-16-10-9-12(3)13(4)17(16)19/h5-11H,19H2,1-4H3.
What are the key properties of propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate?
propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate has a molecular weight of 299.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate is sourced from PubChem (CID 153356647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).