butan-2-yl 2-amino-3,5-dimethylbenzoate

C13H19NO2 — CID 63112676

IUPACbutan-2-yl 2-amino-3,5-dimethylbenzoate
SMILESCCC(C)OC(=O)c1cc(C)cc(C)c1N
InChIInChI=1S/C13H19NO2/c1-5-10(4)16-13(15)11-7-8(2)6-9(3)12(11)14/h6-7,10H,5,14H2,1-4H3
InChIKeyDVSOBBJLLFHJTE-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.84
Rot. Bonds3

About butan-2-yl 2-amino-3,5-dimethylbenzoate

butan-2-yl 2-amino-3,5-dimethylbenzoate (PubChem CID 63112676) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is butan-2-yl 2-amino-3,5-dimethylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 2-amino-3,5-dimethylbenzoate
PubChem CID63112676
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebutan-2-yl 2-amino-3,5-dimethylbenzoate
SMILESCCC(C)OC(=O)c1cc(C)cc(C)c1N
InChIInChI=1S/C13H19NO2/c1-5-10(4)16-13(15)11-7-8(2)6-9(3)12(11)14/h6-7,10H,5,14H2,1-4H3
InChIKeyDVSOBBJLLFHJTE-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.84
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

butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
2-ethoxyethyl 2-amino-3,5-dimethylbenzoate
CID 55178460
1-(2-amino-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 10797797
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 81443238
3-(2-methoxyethoxy)propyl 2-amino-3,5-dimethylbenzoate
CID 103403066
dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
butan-2-yl 3-methyl-5-sulfamoylbenzoate
CID 65380816
propan-2-yl 2-amino-3-(2-methoxyethoxy)-5-methylbenzoate
CID 60856722

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-3,5-dimethylbenzoate?
The IUPAC name of butan-2-yl 2-amino-3,5-dimethylbenzoate (CID 63112676) is butan-2-yl 2-amino-3,5-dimethylbenzoate.
What is the SMILES notation for butan-2-yl 2-amino-3,5-dimethylbenzoate?
The canonical SMILES for butan-2-yl 2-amino-3,5-dimethylbenzoate is CCC(C)OC(=O)c1cc(C)cc(C)c1N.
What is the InChIKey of butan-2-yl 2-amino-3,5-dimethylbenzoate?
The InChIKey is DVSOBBJLLFHJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-10(4)16-13(15)11-7-8(2)6-9(3)12(11)14/h6-7,10H,5,14H2,1-4H3.
What are the key properties of butan-2-yl 2-amino-3,5-dimethylbenzoate?
butan-2-yl 2-amino-3,5-dimethylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-3,5-dimethylbenzoate is sourced from PubChem (CID 63112676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).