2-methylpropyl 3-amino-4-(dimethylamino)benzoate

C13H20N2O2 — CID 61310435

IUPAC2-methylpropyl 3-amino-4-(dimethylamino)benzoate
SMILESCC(C)COC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C13H20N2O2/c1-9(2)8-17-13(16)10-5-6-12(15(3)4)11(14)7-10/h5-7,9H,8,14H2,1-4H3
InChIKeyOODPVUCKYGFWJA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.15
Rot. Bonds4

About 2-methylpropyl 3-amino-4-(dimethylamino)benzoate

2-methylpropyl 3-amino-4-(dimethylamino)benzoate (PubChem CID 61310435) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methylpropyl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-amino-4-(dimethylamino)benzoate
PubChem CID61310435
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methylpropyl 3-amino-4-(dimethylamino)benzoate
SMILESCC(C)COC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C13H20N2O2/c1-9(2)8-17-13(16)10-5-6-12(15(3)4)11(14)7-10/h5-7,9H,8,14H2,1-4H3
InChIKeyOODPVUCKYGFWJA-UHFFFAOYSA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.15
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

2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
CID 82057399
(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 61320857
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
[2-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136
octan-2-yl 3-amino-4-(dimethylamino)benzoate
CID 63446975
2-methylpropyl 4-aminobenzoate
CID 23616374
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
CID 61306432
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of 2-methylpropyl 3-amino-4-(dimethylamino)benzoate (CID 61310435) is 2-methylpropyl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for 2-methylpropyl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for 2-methylpropyl 3-amino-4-(dimethylamino)benzoate is CC(C)COC(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of 2-methylpropyl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is OODPVUCKYGFWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)8-17-13(16)10-5-6-12(15(3)4)11(14)7-10/h5-7,9H,8,14H2,1-4H3.
What are the key properties of 2-methylpropyl 3-amino-4-(dimethylamino)benzoate?
2-methylpropyl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 61310435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).