methyl 2-amino-3-butoxybenzoate

C12H17NO3 — CID 61039982

IUPACmethyl 2-amino-3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OC)c1N
InChIInChI=1S/C12H17NO3/c1-3-4-8-16-10-7-5-6-9(11(10)13)12(14)15-2/h5-7H,3-4,8,13H2,1-2H3
InChIKeyVCBAWVRHVNPNQC-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.23
Rot. Bonds5

About methyl 2-amino-3-butoxybenzoate

methyl 2-amino-3-butoxybenzoate (PubChem CID 61039982) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 2-amino-3-butoxybenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-butoxybenzoate
PubChem CID61039982
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 2-amino-3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OC)c1N
InChIInChI=1S/C12H17NO3/c1-3-4-8-16-10-7-5-6-9(11(10)13)12(14)15-2/h5-7H,3-4,8,13H2,1-2H3
InChIKeyVCBAWVRHVNPNQC-UHFFFAOYSA-N
XLogP2.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.23
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

methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
2-amino-3-butoxybenzoic acid
CID 61039870
ethyl 2-amino-3-octoxybenzoate
CID 115547094
2-amino-3-octoxybenzoic acid
CID 113333300
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate
CID 154122397
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-formyl-3-propoxybenzoate
CID 170129671

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-butoxybenzoate?
The IUPAC name of methyl 2-amino-3-butoxybenzoate (CID 61039982) is methyl 2-amino-3-butoxybenzoate.
What is the SMILES notation for methyl 2-amino-3-butoxybenzoate?
The canonical SMILES for methyl 2-amino-3-butoxybenzoate is CCCCOc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-butoxybenzoate?
The InChIKey is VCBAWVRHVNPNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-4-8-16-10-7-5-6-9(11(10)13)12(14)15-2/h5-7H,3-4,8,13H2,1-2H3.
What are the key properties of methyl 2-amino-3-butoxybenzoate?
methyl 2-amino-3-butoxybenzoate has a molecular weight of 223.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-butoxybenzoate is sourced from PubChem (CID 61039982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).