methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate

C13H19NO3 — CID 82796395

IUPACmethyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
SMILESCCC(C)(C)Oc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C13H19NO3/c1-5-13(2,3)17-11-8-9(12(15)16-4)6-7-10(11)14/h6-8H,5,14H2,1-4H3
InChIKeyNEHQZZGGXBSSGZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate

methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate (PubChem CID 82796395) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
PubChem CID82796395
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
SMILESCCC(C)(C)Oc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C13H19NO3/c1-5-13(2,3)17-11-8-9(12(15)16-4)6-7-10(11)14/h6-8H,5,14H2,1-4H3
InChIKeyNEHQZZGGXBSSGZ-UHFFFAOYSA-N
XLogP2.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
CID 60987854
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 43380196
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate?
The IUPAC name of methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate (CID 82796395) is methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate is CCC(C)(C)Oc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate?
The InChIKey is NEHQZZGGXBSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-13(2,3)17-11-8-9(12(15)16-4)6-7-10(11)14/h6-8H,5,14H2,1-4H3.
What are the key properties of methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate?
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate has a molecular weight of 237.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate is sourced from PubChem (CID 82796395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).