2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate

C13H19NO4 — CID 61308324

IUPAC2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOC(C)C)cc1N
InChIInChI=1S/C13H19NO4/c1-9(2)17-6-7-18-13(15)10-4-5-12(16-3)11(14)8-10/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyLSRUSDYWMZLZQS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds6

About 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate

2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate (PubChem CID 61308324) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
PubChem CID61308324
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOC(C)C)cc1N
InChIInChI=1S/C13H19NO4/c1-9(2)17-6-7-18-13(15)10-4-5-12(16-3)11(14)8-10/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyLSRUSDYWMZLZQS-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 82070538
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
hexyl 3-amino-4-methoxybenzoate
CID 61310261
4-cyanobutyl 3-amino-4-methoxybenzoate
CID 54965689
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999601
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
3-amino-N,N-dimethyl-4-(2-propan-2-yloxyethoxy)benzamide
CID 82992732
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate (CID 61308324) is 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate is COc1ccc(C(=O)OCCOC(C)C)cc1N.
What is the InChIKey of 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate?
The InChIKey is LSRUSDYWMZLZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)17-6-7-18-13(15)10-4-5-12(16-3)11(14)8-10/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate?
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate has a molecular weight of 253.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate is sourced from PubChem (CID 61308324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).