methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate

C14H22N2O2 — CID 61306086

IUPACmethyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
SMILESCCC(CC)N(C)c1ccc(N)cc1C(=O)OC
InChIInChI=1S/C14H22N2O2/c1-5-11(6-2)16(3)13-8-7-10(15)9-12(13)14(17)18-4/h7-9,11H,5-6,15H2,1-4H3
InChIKeyYKJCROZMGCUROQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.68
Rot. Bonds5

About methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate

methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate (PubChem CID 61306086) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
PubChem CID61306086
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
SMILESCCC(CC)N(C)c1ccc(N)cc1C(=O)OC
InChIInChI=1S/C14H22N2O2/c1-5-11(6-2)16(3)13-8-7-10(15)9-12(13)14(17)18-4/h7-9,11H,5-6,15H2,1-4H3
InChIKeyYKJCROZMGCUROQ-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 5-amino-2-(N-methylanilino)benzoate
CID 61312669
ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate
CID 104553683
methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
CID 54987497
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
CID 61306594
methyl 5-amino-2-chlorobenzoate
CID 5200412
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate (CID 61306086) is methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate is CCC(CC)N(C)c1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate?
The InChIKey is YKJCROZMGCUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-11(6-2)16(3)13-8-7-10(15)9-12(13)14(17)18-4/h7-9,11H,5-6,15H2,1-4H3.
What are the key properties of methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate?
methyl 5-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 5-amino-2-[methyl(pentan-3-yl)amino]benzoate is sourced from PubChem (CID 61306086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).