methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate

C15H21NO3 — CID 14838448

IUPACmethyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate
SMILESCOC(=O)CCNCCC1COc2ccccc2C1
InChIInChI=1S/C15H21NO3/c1-18-15(17)7-9-16-8-6-12-10-13-4-2-3-5-14(13)19-11-12/h2-5,12,16H,6-11H2,1H3
InChIKeyTTYQEMNZUFKYFE-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.78
Rot. Bonds6

About methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate

methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate (PubChem CID 14838448) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate
PubChem CID14838448
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate
SMILESCOC(=O)CCNCCC1COc2ccccc2C1
InChIInChI=1S/C15H21NO3/c1-18-15(17)7-9-16-8-6-12-10-13-4-2-3-5-14(13)19-11-12/h2-5,12,16H,6-11H2,1H3
InChIKeyTTYQEMNZUFKYFE-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate?
The IUPAC name of methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate (CID 14838448) is methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate is COC(=O)CCNCCC1COc2ccccc2C1.
What is the InChIKey of methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate?
The InChIKey is TTYQEMNZUFKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-15(17)7-9-16-8-6-12-10-13-4-2-3-5-14(13)19-11-12/h2-5,12,16H,6-11H2,1H3.
What are the key properties of methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate?
methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoate is sourced from PubChem (CID 14838448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).