methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate

C14H22N2O2 — CID 104824308

IUPACmethyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
SMILESCCC(C)N(C)Cc1cccc(N)c1C(=O)OC
InChIInChI=1S/C14H22N2O2/c1-5-10(2)16(3)9-11-7-6-8-12(15)13(11)14(17)18-4/h6-8,10H,5,9,15H2,1-4H3
InChIKeyKVGNUVQLABLJNG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate

methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate (PubChem CID 104824308) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
PubChem CID104824308
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
SMILESCCC(C)N(C)Cc1cccc(N)c1C(=O)OC
InChIInChI=1S/C14H22N2O2/c1-5-10(2)16(3)9-11-7-6-8-12(15)13(11)14(17)18-4/h6-8,10H,5,9,15H2,1-4H3
InChIKeyKVGNUVQLABLJNG-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
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 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 104824847
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
methyl 2-amino-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355
methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 107478541
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate (CID 104824308) is methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate is CCC(C)N(C)Cc1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate?
The InChIKey is KVGNUVQLABLJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-10(2)16(3)9-11-7-6-8-12(15)13(11)14(17)18-4/h6-8,10H,5,9,15H2,1-4H3.
What are the key properties of methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate?
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate has a molecular weight of 250.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 104824308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).