methyl 5-amino-2-(2-methylpropoxy)benzoate

C12H17NO3 — CID 61307222

IUPACmethyl 5-amino-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1OCC(C)C
InChIInChI=1S/C12H17NO3/c1-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15-3/h4-6,8H,7,13H2,1-3H3
InChIKeyRRMDNRUQNYLCNM-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.09
Rot. Bonds4

About methyl 5-amino-2-(2-methylpropoxy)benzoate

methyl 5-amino-2-(2-methylpropoxy)benzoate (PubChem CID 61307222) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 5-amino-2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-methylpropoxy)benzoate
PubChem CID61307222
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 5-amino-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1OCC(C)C
InChIInChI=1S/C12H17NO3/c1-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15-3/h4-6,8H,7,13H2,1-3H3
InChIKeyRRMDNRUQNYLCNM-UHFFFAOYSA-N
XLogP2.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.09
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 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
5-amino-N,N-diethyl-2-(2-methylpropoxy)benzamide
CID 134821733
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
methyl 5-amino-2-heptoxybenzoate
CID 61306699
5-amino-2-(2-methoxypropoxy)benzamide
CID 106956252
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(2-methylpropoxy)benzoate (CID 61307222) is methyl 5-amino-2-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-methylpropoxy)benzoate is COC(=O)c1cc(N)ccc1OCC(C)C.
What is the InChIKey of methyl 5-amino-2-(2-methylpropoxy)benzoate?
The InChIKey is RRMDNRUQNYLCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15-3/h4-6,8H,7,13H2,1-3H3.
What are the key properties of methyl 5-amino-2-(2-methylpropoxy)benzoate?
methyl 5-amino-2-(2-methylpropoxy)benzoate has a molecular weight of 223.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 61307222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).