2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid

C15H21NO3 — CID 106487423

IUPAC2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
SMILESCCC(CN)(CC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H21NO3/c1-2-15(10-16,14(17)18)9-11-7-8-19-13-6-4-3-5-12(11)13/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)
InChIKeyYSCMPRDEEWTTPW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.38
Rot. Bonds5

About 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid

2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid (PubChem CID 106487423) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
PubChem CID106487423
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
SMILESCCC(CN)(CC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H21NO3/c1-2-15(10-16,14(17)18)9-11-7-8-19-13-6-4-3-5-12(11)13/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)
InChIKeyYSCMPRDEEWTTPW-UHFFFAOYSA-N
XLogP2.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one
CID 116603807
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 106488533
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
CID 104768952
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
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
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
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
1-(3,4-dihydro-2H-chromen-4-yl)-3-(ethylamino)-2-methylpropan-2-ol
CID 113451561
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethoxy-3-ethylpentan-2-one
CID 116747190

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid (CID 106487423) is 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid is CCC(CN)(CC1CCOc2ccccc21)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid?
The InChIKey is YSCMPRDEEWTTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-15(10-16,14(17)18)9-11-7-8-19-13-6-4-3-5-12(11)13/h3-6,11H,2,7-10,16H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid?
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid is sourced from PubChem (CID 106487423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).