methyl 2-(2,2-dimethylpropylamino)benzoate

C13H19NO2 — CID 61325547

IUPACmethyl 2-(2,2-dimethylpropylamino)benzoate
SMILESCOC(=O)c1ccccc1NCC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-13(2,3)9-14-11-8-6-5-7-10(11)12(15)16-4/h5-8,14H,9H2,1-4H3
InChIKeyNDVFDPQPBQAQCE-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.93
Rot. Bonds3

About methyl 2-(2,2-dimethylpropylamino)benzoate

methyl 2-(2,2-dimethylpropylamino)benzoate (PubChem CID 61325547) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropylamino)benzoate
PubChem CID61325547
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-(2,2-dimethylpropylamino)benzoate
SMILESCOC(=O)c1ccccc1NCC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-13(2,3)9-14-11-8-6-5-7-10(11)12(15)16-4/h5-8,14H,9H2,1-4H3
InChIKeyNDVFDPQPBQAQCE-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]benzoate
CID 81412796
methyl 2-(2-hydroxypropylamino)benzoate
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methyl 2-(2,2-dimethylpropanoylamino)benzoate
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4-[(2-methoxycarbonylanilino)methyl]benzoic acid
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CID 131668060
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 37471919
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropylamino)benzoate?
The IUPAC name of methyl 2-(2,2-dimethylpropylamino)benzoate (CID 61325547) is methyl 2-(2,2-dimethylpropylamino)benzoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropylamino)benzoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropylamino)benzoate is COC(=O)c1ccccc1NCC(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropylamino)benzoate?
The InChIKey is NDVFDPQPBQAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2,3)9-14-11-8-6-5-7-10(11)12(15)16-4/h5-8,14H,9H2,1-4H3.
What are the key properties of methyl 2-(2,2-dimethylpropylamino)benzoate?
methyl 2-(2,2-dimethylpropylamino)benzoate has a molecular weight of 221.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropylamino)benzoate is sourced from PubChem (CID 61325547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).