3,3-dimethylbutyl 4-amino-3-methylbenzoate

C14H21NO2 — CID 54957735

IUPAC3,3-dimethylbutyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCCC(C)(C)C)ccc1N
InChIInChI=1S/C14H21NO2/c1-10-9-11(5-6-12(10)15)13(16)17-8-7-14(2,3)4/h5-6,9H,7-8,15H2,1-4H3
InChIKeyWKNHNEJYLDCXKB-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.17
Rot. Bonds3

About 3,3-dimethylbutyl 4-amino-3-methylbenzoate

3,3-dimethylbutyl 4-amino-3-methylbenzoate (PubChem CID 54957735) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-amino-3-methylbenzoate
PubChem CID54957735
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3,3-dimethylbutyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCCC(C)(C)C)ccc1N
InChIInChI=1S/C14H21NO2/c1-10-9-11(5-6-12(10)15)13(16)17-8-7-14(2,3)4/h5-6,9H,7-8,15H2,1-4H3
InChIKeyWKNHNEJYLDCXKB-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.17
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

3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
CID 61321259
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate
CID 61481561

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-amino-3-methylbenzoate?
The IUPAC name of 3,3-dimethylbutyl 4-amino-3-methylbenzoate (CID 54957735) is 3,3-dimethylbutyl 4-amino-3-methylbenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 4-amino-3-methylbenzoate?
The canonical SMILES for 3,3-dimethylbutyl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OCCC(C)(C)C)ccc1N.
What is the InChIKey of 3,3-dimethylbutyl 4-amino-3-methylbenzoate?
The InChIKey is WKNHNEJYLDCXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-9-11(5-6-12(10)15)13(16)17-8-7-14(2,3)4/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 4-amino-3-methylbenzoate?
3,3-dimethylbutyl 4-amino-3-methylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 54957735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).