(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate

C14H21NO3 — CID 102978979

IUPAC(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc(C)c1N
InChIInChI=1S/C14H21NO3/c1-10-6-5-7-11(12(10)15)13(16)18-9-8-14(2,3)17-4/h5-7H,8-9,15H2,1-4H3
InChIKeyUUYBQCKBOAPEMX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.55
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate

(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate (PubChem CID 102978979) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
PubChem CID102978979
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc(C)c1N
InChIInChI=1S/C14H21NO3/c1-10-6-5-7-11(12(10)15)13(16)18-9-8-14(2,3)17-4/h5-7H,8-9,15H2,1-4H3
InChIKeyUUYBQCKBOAPEMX-UHFFFAOYSA-N
XLogP2.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.55
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

3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
ethyl 3-amino-2-(3-methoxy-3-methylbutoxy)pyridine-4-carboxylate
CID 106666343
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
CID 102979068
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate (CID 102978979) is (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate is COC(C)(C)CCOC(=O)c1cccc(C)c1N.
What is the InChIKey of (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate?
The InChIKey is UUYBQCKBOAPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-5-7-11(12(10)15)13(16)18-9-8-14(2,3)17-4/h5-7H,8-9,15H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate?
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate is sourced from PubChem (CID 102978979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).