methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate

C14H22N2O2 — CID 112578178

IUPACmethyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
SMILESCCC(CC)N(C)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H22N2O2/c1-5-10(6-2)16(3)13-11(14(17)18-4)8-7-9-12(13)15/h7-10H,5-6,15H2,1-4H3
InChIKeyPVNUIMYGNZYZLS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.68
Rot. Bonds5

About methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate

methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate (PubChem CID 112578178) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
PubChem CID112578178
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
SMILESCCC(CC)N(C)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H22N2O2/c1-5-10(6-2)16(3)13-11(14(17)18-4)8-7-9-12(13)15/h7-10H,5-6,15H2,1-4H3
InChIKeyPVNUIMYGNZYZLS-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 61306086
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate (CID 112578178) is methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate is CCC(CC)N(C)c1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate?
The InChIKey is PVNUIMYGNZYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-10(6-2)16(3)13-11(14(17)18-4)8-7-9-12(13)15/h7-10H,5-6,15H2,1-4H3.
What are the key properties of methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate?
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate has a molecular weight of 250.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate is sourced from PubChem (CID 112578178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).