methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate

C15H22N2O2 — CID 112578588

IUPACmethyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(CC1CC1)C(C)C
InChIInChI=1S/C15H22N2O2/c1-10(2)17(9-11-7-8-11)14-12(15(18)19-3)5-4-6-13(14)16/h4-6,10-11H,7-9,16H2,1-3H3
InChIKeyARUMSAVGSZFVFQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.68
Rot. Bonds5

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

methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate (PubChem CID 112578588) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
PubChem CID112578588
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(CC1CC1)C(C)C
InChIInChI=1S/C15H22N2O2/c1-10(2)17(9-11-7-8-11)14-12(15(18)19-3)5-4-6-13(14)16/h4-6,10-11H,7-9,16H2,1-3H3
InChIKeyARUMSAVGSZFVFQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
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-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760
methyl 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]pyridine-3-carboxylate
CID 114198493
3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide
CID 112578538
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate (CID 112578588) is methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate is COC(=O)c1cccc(N)c1N(CC1CC1)C(C)C.
What is the InChIKey of methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate?
The InChIKey is ARUMSAVGSZFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(2)17(9-11-7-8-11)14-12(15(18)19-3)5-4-6-13(14)16/h4-6,10-11H,7-9,16H2,1-3H3.
What are the key properties of methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate?
methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate has a molecular weight of 262.35 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-[cyclopropylmethyl(propan-2-yl)amino]benzoate is sourced from PubChem (CID 112578588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).