2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid

C16H23NO3 — CID 104768952

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-16(4-2,15(18)19)17-11-12-9-10-20-14-8-6-5-7-13(12)14/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyFBVLWXCBWDJHFB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.79
Rot. Bonds6

About 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid

2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid (PubChem CID 104768952) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
PubChem CID104768952
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-16(4-2,15(18)19)17-11-12-9-10-20-14-8-6-5-7-13(12)14/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyFBVLWXCBWDJHFB-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
CID 106487423
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 104768917
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)acetamide
CID 104768242
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid (CID 104768952) is 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid is CCC(CC)(NCC1CCOc2ccccc21)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid?
The InChIKey is FBVLWXCBWDJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-16(4-2,15(18)19)17-11-12-9-10-20-14-8-6-5-7-13(12)14/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid?
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 104768952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).