methyl 2-(2-aminopropyl)-5-methylbenzoate

C12H17NO2 — CID 91392427

IUPACmethyl 2-(2-aminopropyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1CC(C)N
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(7-9(2)13)11(6-8)12(14)15-3/h4-6,9H,7,13H2,1-3H3
InChIKeyGUVMCBZCBYEGSL-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.67
Rot. Bonds3

About methyl 2-(2-aminopropyl)-5-methylbenzoate

methyl 2-(2-aminopropyl)-5-methylbenzoate (PubChem CID 91392427) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-(2-aminopropyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-aminopropyl)-5-methylbenzoate
PubChem CID91392427
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-(2-aminopropyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1CC(C)N
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(7-9(2)13)11(6-8)12(14)15-3/h4-6,9H,7,13H2,1-3H3
InChIKeyGUVMCBZCBYEGSL-UHFFFAOYSA-N
XLogP1.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
CID 43701493
methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
CID 154969812
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminopropyl)-5-methylbenzoate?
The IUPAC name of methyl 2-(2-aminopropyl)-5-methylbenzoate (CID 91392427) is methyl 2-(2-aminopropyl)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(2-aminopropyl)-5-methylbenzoate?
The canonical SMILES for methyl 2-(2-aminopropyl)-5-methylbenzoate is COC(=O)c1cc(C)ccc1CC(C)N.
What is the InChIKey of methyl 2-(2-aminopropyl)-5-methylbenzoate?
The InChIKey is GUVMCBZCBYEGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-10(7-9(2)13)11(6-8)12(14)15-3/h4-6,9H,7,13H2,1-3H3.
What are the key properties of methyl 2-(2-aminopropyl)-5-methylbenzoate?
methyl 2-(2-aminopropyl)-5-methylbenzoate has a molecular weight of 207.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminopropyl)-5-methylbenzoate is sourced from PubChem (CID 91392427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).