2-(2-methylpropylamino)ethyl 3-aminobenzoate

C13H20N2O2 — CID 11115

💊View drug profile → metabutethamine
IUPAC2-(2-methylpropylamino)ethyl 3-aminobenzoate
SMILESCC(C)CNCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChIKeyBXMFKNRZTLNAFY-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.67
Rot. Bonds6

About 2-(2-methylpropylamino)ethyl 3-aminobenzoate

2-(2-methylpropylamino)ethyl 3-aminobenzoate (PubChem CID 11115) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-methylpropylamino)ethyl 3-aminobenzoate.

Molecular Properties

Compound Name2-(2-methylpropylamino)ethyl 3-aminobenzoate
PubChem CID11115
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(2-methylpropylamino)ethyl 3-aminobenzoate
SMILESCC(C)CNCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChIKeyBXMFKNRZTLNAFY-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

2-methylpropyl 3-aminobenzoate
CID 15914844
3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride
CID 23617057
2-(3-methylbutylamino)ethyl 3-chlorobenzoate
CID 82532030
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
tetradecyl 3-aminobenzoate
CID 139931873
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
CID 54943232
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
2-cyanoethyl 3-aminobenzoate
CID 163381555
1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate
CID 174331683

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)ethyl 3-aminobenzoate?
The IUPAC name of 2-(2-methylpropylamino)ethyl 3-aminobenzoate (CID 11115) is 2-(2-methylpropylamino)ethyl 3-aminobenzoate.
What is the SMILES notation for 2-(2-methylpropylamino)ethyl 3-aminobenzoate?
The canonical SMILES for 2-(2-methylpropylamino)ethyl 3-aminobenzoate is CC(C)CNCCOC(=O)c1cccc(N)c1.
What is the InChIKey of 2-(2-methylpropylamino)ethyl 3-aminobenzoate?
The InChIKey is BXMFKNRZTLNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3.
What are the key properties of 2-(2-methylpropylamino)ethyl 3-aminobenzoate?
2-(2-methylpropylamino)ethyl 3-aminobenzoate has a molecular weight of 236.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)ethyl 3-aminobenzoate is sourced from PubChem (CID 11115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).