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

C16H23NO3 — CID 106488533

IUPAC2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(CN)(CC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)16(10-17,15(18)19)9-12-7-8-20-14-6-4-3-5-13(12)14/h3-6,11-12H,7-10,17H2,1-2H3,(H,18,19)
InChIKeyOZJPYIBQMFGEAC-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.63
Rot. Bonds5

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

2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid (PubChem CID 106488533) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
PubChem CID106488533
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(CN)(CC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)16(10-17,15(18)19)9-12-7-8-20-14-6-4-3-5-13(12)14/h3-6,11-12H,7-10,17H2,1-2H3,(H,18,19)
InChIKeyOZJPYIBQMFGEAC-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
CID 106487423
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol
CID 104769283
3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one
CID 116603807
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid (CID 106488533) is 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid is CC(C)C(CN)(CC1CCOc2ccccc21)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
The InChIKey is OZJPYIBQMFGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)16(10-17,15(18)19)9-12-7-8-20-14-6-4-3-5-13(12)14/h3-6,11-12H,7-10,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid?
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.63, 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)-3-methylbutanoic acid is sourced from PubChem (CID 106488533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).