methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate

C14H19NO3 — CID 115233066

IUPACmethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate
SMILESCOC(=O)CNCCc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H19NO3/c1-17-14(16)10-15-7-6-11-4-5-13-12(9-11)3-2-8-18-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyZQEPYNORJLIBAS-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.32
Rot. Bonds5

About methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate (PubChem CID 115233066) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate
PubChem CID115233066
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate
SMILESCOC(=O)CNCCc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H19NO3/c1-17-14(16)10-15-7-6-11-4-5-13-12(9-11)3-2-8-18-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyZQEPYNORJLIBAS-UHFFFAOYSA-N
XLogP1.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.32
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

methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]ethanol
CID 96659085
2-(3,4-dihydro-2H-chromen-6-yl)ethylurea
CID 115168538
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]butanamide
CID 110790414
2-(3,4-dihydro-2H-chromen-6-yl)-N-(hydrazinylmethyl)ethanamine
CID 115261148
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
N-[2-[2-(3,4-dihydro-2H-chromen-6-yl)ethoxy]ethyl]-2-methoxyethanamine
CID 65305123
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-phenylacetamide
CID 110790434
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250
2-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115259053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate?
The IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate (CID 115233066) is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate?
The canonical SMILES for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate is COC(=O)CNCCc1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate?
The InChIKey is ZQEPYNORJLIBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-14(16)10-15-7-6-11-4-5-13-12(9-11)3-2-8-18-13/h4-5,9,15H,2-3,6-8,10H2,1H3.
What are the key properties of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate?
methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate has a molecular weight of 249.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate is sourced from PubChem (CID 115233066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).