methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate

C17H28N2O2 — CID 104824380

IUPACmethyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(CC(C)C)CC(C)C
InChIInChI=1S/C17H28N2O2/c1-12(2)9-19(10-13(3)4)11-14-7-6-8-15(18)16(14)17(20)21-5/h6-8,12-13H,9-11,18H2,1-5H3
InChIKeyOAGRKUREZRELPI-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate

methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate (PubChem CID 104824380) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
PubChem CID104824380
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namemethyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(CC(C)C)CC(C)C
InChIInChI=1S/C17H28N2O2/c1-12(2)9-19(10-13(3)4)11-14-7-6-8-15(18)16(14)17(20)21-5/h6-8,12-13H,9-11,18H2,1-5H3
InChIKeyOAGRKUREZRELPI-UHFFFAOYSA-N
XLogP3.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.17
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-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 107478541
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline
CID 114048474
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-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 104824847
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
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
methyl 2-amino-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate (CID 104824380) is methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(CC(C)C)CC(C)C.
What is the InChIKey of methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate?
The InChIKey is OAGRKUREZRELPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)9-19(10-13(3)4)11-14-7-6-8-15(18)16(14)17(20)21-5/h6-8,12-13H,9-11,18H2,1-5H3.
What are the key properties of methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate?
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate has a molecular weight of 292.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 104824380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).