3,3-dimethylbutyl 2-amino-4-methoxybenzoate

C14H21NO3 — CID 113223150

IUPAC3,3-dimethylbutyl 2-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCC(C)(C)C)c(N)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)7-8-18-13(16)11-6-5-10(17-4)9-12(11)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyQPCWJCJIOJWJJO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds4

About 3,3-dimethylbutyl 2-amino-4-methoxybenzoate

3,3-dimethylbutyl 2-amino-4-methoxybenzoate (PubChem CID 113223150) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-amino-4-methoxybenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-amino-4-methoxybenzoate
PubChem CID113223150
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3,3-dimethylbutyl 2-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCC(C)(C)C)c(N)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)7-8-18-13(16)11-6-5-10(17-4)9-12(11)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyQPCWJCJIOJWJJO-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
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

2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
CID 112686980
2-thiophen-2-ylethyl 2-amino-4-methoxybenzoate
CID 78960520
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
2-amino-1-(2-amino-4-methoxyphenyl)ethanone
CID 105438694
propyl 2-amino-5-methoxybenzoate
CID 60837149
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
2-amino-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 82721345
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
N-(2-amino-4-methoxyphenyl)-3-(3,3-dimethylbutoxy)propanamide
CID 66232216
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-amino-4-methoxybenzoate?
The IUPAC name of 3,3-dimethylbutyl 2-amino-4-methoxybenzoate (CID 113223150) is 3,3-dimethylbutyl 2-amino-4-methoxybenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 2-amino-4-methoxybenzoate?
The canonical SMILES for 3,3-dimethylbutyl 2-amino-4-methoxybenzoate is COc1ccc(C(=O)OCCC(C)(C)C)c(N)c1.
What is the InChIKey of 3,3-dimethylbutyl 2-amino-4-methoxybenzoate?
The InChIKey is QPCWJCJIOJWJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)7-8-18-13(16)11-6-5-10(17-4)9-12(11)15/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 2-amino-4-methoxybenzoate?
3,3-dimethylbutyl 2-amino-4-methoxybenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-amino-4-methoxybenzoate is sourced from PubChem (CID 113223150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).