2-butoxyethyl 4-amino-3-methylbenzoate

C14H21NO3 — CID 61301692

IUPAC2-butoxyethyl 4-amino-3-methylbenzoate
SMILESCCCCOCCOC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C14H21NO3/c1-3-4-7-17-8-9-18-14(16)12-5-6-13(15)11(2)10-12/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyXONSYJHOOVWBMK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.55
Rot. Bonds7

About 2-butoxyethyl 4-amino-3-methylbenzoate

2-butoxyethyl 4-amino-3-methylbenzoate (PubChem CID 61301692) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-butoxyethyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name2-butoxyethyl 4-amino-3-methylbenzoate
PubChem CID61301692
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-butoxyethyl 4-amino-3-methylbenzoate
SMILESCCCCOCCOC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C14H21NO3/c1-3-4-7-17-8-9-18-14(16)12-5-6-13(15)11(2)10-12/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyXONSYJHOOVWBMK-UHFFFAOYSA-N
XLogP2.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

nonyl 4-amino-3-methylbenzoate
CID 63450150
2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
CID 61321259
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
butyl 4-amino-3-hydroxybenzoate
CID 10727111
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
butyl 4-fluoro-3-methylbenzoate
CID 63297434

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 4-amino-3-methylbenzoate?
The IUPAC name of 2-butoxyethyl 4-amino-3-methylbenzoate (CID 61301692) is 2-butoxyethyl 4-amino-3-methylbenzoate.
What is the SMILES notation for 2-butoxyethyl 4-amino-3-methylbenzoate?
The canonical SMILES for 2-butoxyethyl 4-amino-3-methylbenzoate is CCCCOCCOC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 2-butoxyethyl 4-amino-3-methylbenzoate?
The InChIKey is XONSYJHOOVWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-7-17-8-9-18-14(16)12-5-6-13(15)11(2)10-12/h5-6,10H,3-4,7-9,15H2,1-2H3.
What are the key properties of 2-butoxyethyl 4-amino-3-methylbenzoate?
2-butoxyethyl 4-amino-3-methylbenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 61301692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).