propan-2-yl 4-amino-2,3-dimethylbenzoate

C12H17NO2 — CID 174509771

IUPACpropan-2-yl 4-amino-2,3-dimethylbenzoate
SMILESCc1c(N)ccc(C(=O)OC(C)C)c1C
InChIInChI=1S/C12H17NO2/c1-7(2)15-12(14)10-5-6-11(13)9(4)8(10)3/h5-7H,13H2,1-4H3
InChIKeyXKYPITMGZAWYDO-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.45
Rot. Bonds2

About propan-2-yl 4-amino-2,3-dimethylbenzoate

propan-2-yl 4-amino-2,3-dimethylbenzoate (PubChem CID 174509771) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is propan-2-yl 4-amino-2,3-dimethylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-2,3-dimethylbenzoate
PubChem CID174509771
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namepropan-2-yl 4-amino-2,3-dimethylbenzoate
SMILESCc1c(N)ccc(C(=O)OC(C)C)c1C
InChIInChI=1S/C12H17NO2/c1-7(2)15-12(14)10-5-6-11(13)9(4)8(10)3/h5-7H,13H2,1-4H3
InChIKeyXKYPITMGZAWYDO-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.45
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

3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
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CID 79772995
propan-2-yl 2-amino-4,5-difluorobenzoate
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propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 79547960
2,3-dimethylbenzene-1,4-diamine;oxalic acid
CID 70167322
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate
CID 79778503

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-amino-2,3-dimethylbenzoate?
The IUPAC name of propan-2-yl 4-amino-2,3-dimethylbenzoate (CID 174509771) is propan-2-yl 4-amino-2,3-dimethylbenzoate.
What is the SMILES notation for propan-2-yl 4-amino-2,3-dimethylbenzoate?
The canonical SMILES for propan-2-yl 4-amino-2,3-dimethylbenzoate is Cc1c(N)ccc(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4-amino-2,3-dimethylbenzoate?
The InChIKey is XKYPITMGZAWYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7(2)15-12(14)10-5-6-11(13)9(4)8(10)3/h5-7H,13H2,1-4H3.
What are the key properties of propan-2-yl 4-amino-2,3-dimethylbenzoate?
propan-2-yl 4-amino-2,3-dimethylbenzoate has a molecular weight of 207.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-amino-2,3-dimethylbenzoate is sourced from PubChem (CID 174509771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).