methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate

C15H21NO3 — CID 60767010

IUPACmethyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2CCCO2)cc1
InChIInChI=1S/C15H21NO3/c1-18-15(17)13-6-4-12(5-7-13)11-16-9-8-14-3-2-10-19-14/h4-7,14,16H,2-3,8-11H2,1H3
InChIKeyZLLPBAVJRIOKRW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate

methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate (PubChem CID 60767010) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
PubChem CID60767010
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2CCCO2)cc1
InChIInChI=1S/C15H21NO3/c1-18-15(17)13-6-4-12(5-7-13)11-16-9-8-14-3-2-10-19-14/h4-7,14,16H,2-3,8-11H2,1H3
InChIKeyZLLPBAVJRIOKRW-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
methyl 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-3-carboxylate
CID 104585942
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
methyl 3-[2-(oxolan-2-yl)ethylcarbamoyl]benzoate
CID 51086480
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
CID 64567904
methyl 5-[[3-(oxolan-2-ylmethoxy)propylamino]methyl]furan-2-carboxylate
CID 43232042
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate (CID 60767010) is methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCC2CCCO2)cc1.
What is the InChIKey of methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate?
The InChIKey is ZLLPBAVJRIOKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-15(17)13-6-4-12(5-7-13)11-16-9-8-14-3-2-10-19-14/h4-7,14,16H,2-3,8-11H2,1H3.
What are the key properties of methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate?
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 60767010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).