methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate

C14H19NO3 — CID 115232397

IUPACmethyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
SMILESCOC(=O)CCNCc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H19NO3/c1-17-14(16)6-7-15-10-11-4-5-13-12(9-11)3-2-8-18-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyOSGQGHFZBYZODC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.66
Rot. Bonds5

About methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate

methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate (PubChem CID 115232397) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
PubChem CID115232397
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
SMILESCOC(=O)CCNCc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H19NO3/c1-17-14(16)6-7-15-10-11-4-5-13-12(9-11)3-2-8-18-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyOSGQGHFZBYZODC-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate
CID 115233066
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
1-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)methanamine
CID 115258559
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 91831785
N-[[3-(3,4-dihydro-2H-chromen-6-yl)-4-methylphenyl]methyl]ethanamine
CID 105409957
3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
CID 115241690
6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate (CID 115232397) is methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate is COC(=O)CCNCc1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate?
The InChIKey is OSGQGHFZBYZODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-14(16)6-7-15-10-11-4-5-13-12(9-11)3-2-8-18-13/h4-5,9,15H,2-3,6-8,10H2,1H3.
What are the key properties of methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate?
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate is sourced from PubChem (CID 115232397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).