cyclobutyl 2-amino-3,5-dimethylbenzoate

C13H17NO2 — CID 63112719

IUPACcyclobutyl 2-amino-3,5-dimethylbenzoate
SMILESCc1cc(C)c(N)c(C(=O)OC2CCC2)c1
InChIInChI=1S/C13H17NO2/c1-8-6-9(2)12(14)11(7-8)13(15)16-10-4-3-5-10/h6-7,10H,3-5,14H2,1-2H3
InChIKeyPTTNSMSPYRQJIP-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.59
Rot. Bonds2

About cyclobutyl 2-amino-3,5-dimethylbenzoate

cyclobutyl 2-amino-3,5-dimethylbenzoate (PubChem CID 63112719) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is cyclobutyl 2-amino-3,5-dimethylbenzoate.

Molecular Properties

Compound Namecyclobutyl 2-amino-3,5-dimethylbenzoate
PubChem CID63112719
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namecyclobutyl 2-amino-3,5-dimethylbenzoate
SMILESCc1cc(C)c(N)c(C(=O)OC2CCC2)c1
InChIInChI=1S/C13H17NO2/c1-8-6-9(2)12(14)11(7-8)13(15)16-10-4-3-5-10/h6-7,10H,3-5,14H2,1-2H3
InChIKeyPTTNSMSPYRQJIP-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-amino-3,5-dimethylbenzoate?
The IUPAC name of cyclobutyl 2-amino-3,5-dimethylbenzoate (CID 63112719) is cyclobutyl 2-amino-3,5-dimethylbenzoate.
What is the SMILES notation for cyclobutyl 2-amino-3,5-dimethylbenzoate?
The canonical SMILES for cyclobutyl 2-amino-3,5-dimethylbenzoate is Cc1cc(C)c(N)c(C(=O)OC2CCC2)c1.
What is the InChIKey of cyclobutyl 2-amino-3,5-dimethylbenzoate?
The InChIKey is PTTNSMSPYRQJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-6-9(2)12(14)11(7-8)13(15)16-10-4-3-5-10/h6-7,10H,3-5,14H2,1-2H3.
What are the key properties of cyclobutyl 2-amino-3,5-dimethylbenzoate?
cyclobutyl 2-amino-3,5-dimethylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-amino-3,5-dimethylbenzoate is sourced from PubChem (CID 63112719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).