methyl 3-amino-2-(2-butoxyethoxy)benzoate

C14H21NO4 — CID 112579697

IUPACmethyl 3-amino-2-(2-butoxyethoxy)benzoate
SMILESCCCCOCCOc1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H21NO4/c1-3-4-8-18-9-10-19-13-11(14(16)17-2)6-5-7-12(13)15/h5-7H,3-4,8-10,15H2,1-2H3
InChIKeyTWTQQXLEXKSWEG-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds8

About methyl 3-amino-2-(2-butoxyethoxy)benzoate

methyl 3-amino-2-(2-butoxyethoxy)benzoate (PubChem CID 112579697) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-amino-2-(2-butoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-butoxyethoxy)benzoate
PubChem CID112579697
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-amino-2-(2-butoxyethoxy)benzoate
SMILESCCCCOCCOc1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H21NO4/c1-3-4-8-18-9-10-19-13-11(14(16)17-2)6-5-7-12(13)15/h5-7H,3-4,8-10,15H2,1-2H3
InChIKeyTWTQQXLEXKSWEG-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
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

methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-nonoxybenzamide
CID 107873437
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-butoxyethoxy)benzoate?
The IUPAC name of methyl 3-amino-2-(2-butoxyethoxy)benzoate (CID 112579697) is methyl 3-amino-2-(2-butoxyethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2-butoxyethoxy)benzoate?
The canonical SMILES for methyl 3-amino-2-(2-butoxyethoxy)benzoate is CCCCOCCOc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(2-butoxyethoxy)benzoate?
The InChIKey is TWTQQXLEXKSWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-8-18-9-10-19-13-11(14(16)17-2)6-5-7-12(13)15/h5-7H,3-4,8-10,15H2,1-2H3.
What are the key properties of methyl 3-amino-2-(2-butoxyethoxy)benzoate?
methyl 3-amino-2-(2-butoxyethoxy)benzoate has a molecular weight of 267.32 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-butoxyethoxy)benzoate is sourced from PubChem (CID 112579697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).