methyl 4-amino-3-(2-butoxyethoxy)benzoate

C14H21NO4 — CID 61483522

IUPACmethyl 4-amino-3-(2-butoxyethoxy)benzoate
SMILESCCCCOCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H21NO4/c1-3-4-7-18-8-9-19-13-10-11(14(16)17-2)5-6-12(13)15/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyTYXVMROZIAJIRX-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds8

About methyl 4-amino-3-(2-butoxyethoxy)benzoate

methyl 4-amino-3-(2-butoxyethoxy)benzoate (PubChem CID 61483522) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 4-amino-3-(2-butoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-butoxyethoxy)benzoate
PubChem CID61483522
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 4-amino-3-(2-butoxyethoxy)benzoate
SMILESCCCCOCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H21NO4/c1-3-4-7-18-8-9-19-13-10-11(14(16)17-2)5-6-12(13)15/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyTYXVMROZIAJIRX-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 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
4-amino-3-(2-butoxyethoxy)benzamide
CID 63356668
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
4-amino-3-butoxy-N-methylbenzamide
CID 63357456
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
CID 88555171
CID 88555171
methyl 3-amino-4-propoxybenzoate
CID 43380309

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-butoxyethoxy)benzoate?
The IUPAC name of methyl 4-amino-3-(2-butoxyethoxy)benzoate (CID 61483522) is methyl 4-amino-3-(2-butoxyethoxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-butoxyethoxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-butoxyethoxy)benzoate is CCCCOCCOc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(2-butoxyethoxy)benzoate?
The InChIKey is TYXVMROZIAJIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-7-18-8-9-19-13-10-11(14(16)17-2)5-6-12(13)15/h5-6,10H,3-4,7-9,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-(2-butoxyethoxy)benzoate?
methyl 4-amino-3-(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 4-amino-3-(2-butoxyethoxy)benzoate is sourced from PubChem (CID 61483522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).