1-aminopropyl 2-methylbenzoate

C11H15NO2 — CID 174943529

IUPAC1-aminopropyl 2-methylbenzoate
SMILESCCC(N)OC(=O)c1ccccc1C
InChIInChI=1S/C11H15NO2/c1-3-10(12)14-11(13)9-7-5-4-6-8(9)2/h4-7,10H,3,12H2,1-2H3
InChIKeySAJVONOMNGOYHF-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.85
Rot. Bonds3

About 1-aminopropyl 2-methylbenzoate

1-aminopropyl 2-methylbenzoate (PubChem CID 174943529) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-aminopropyl 2-methylbenzoate.

Molecular Properties

Compound Name1-aminopropyl 2-methylbenzoate
PubChem CID174943529
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-aminopropyl 2-methylbenzoate
SMILESCCC(N)OC(=O)c1ccccc1C
InChIInChI=1S/C11H15NO2/c1-3-10(12)14-11(13)9-7-5-4-6-8(9)2/h4-7,10H,3,12H2,1-2H3
InChIKeySAJVONOMNGOYHF-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-aminopropyl benzoate;copper
CID 70588917
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
propyl 2-methylbenzoate
CID 23432654
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
3-phenylpentyl 2-methylbenzoate
CID 139831989
4-methylpentyl 2-methylbenzoate
CID 576918
2-[2-[2-[2-(2-methylbenzoyl)oxypropoxy]propoxy]propoxy]propyl 2-methylbenzoate
CID 121375652
tetradecan-5-yl 2-methylbenzoate
CID 531583
2-methylbenzamide;molecular hydrogen
CID 177161283
[(2S)-but-3-en-2-yl] 2-methylbenzoate
CID 125489748
3-chloropropyl 2-methylbenzoate
CID 101290040
[(2R)-2-[(2-methylbenzoyl)amino]butyl] 2-methylbenzoate
CID 99923145

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl 2-methylbenzoate?
The IUPAC name of 1-aminopropyl 2-methylbenzoate (CID 174943529) is 1-aminopropyl 2-methylbenzoate.
What is the SMILES notation for 1-aminopropyl 2-methylbenzoate?
The canonical SMILES for 1-aminopropyl 2-methylbenzoate is CCC(N)OC(=O)c1ccccc1C.
What is the InChIKey of 1-aminopropyl 2-methylbenzoate?
The InChIKey is SAJVONOMNGOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-10(12)14-11(13)9-7-5-4-6-8(9)2/h4-7,10H,3,12H2,1-2H3.
What are the key properties of 1-aminopropyl 2-methylbenzoate?
1-aminopropyl 2-methylbenzoate has a molecular weight of 193.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl 2-methylbenzoate is sourced from PubChem (CID 174943529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).