2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid

C13H17NO3 — CID 104524795

IUPAC2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
SMILESCC1COc2ccccc2C1N(C)CC(=O)O
InChIInChI=1S/C13H17NO3/c1-9-8-17-11-6-4-3-5-10(11)13(9)14(2)7-12(15)16/h3-6,9,13H,7-8H2,1-2H3,(H,15,16)
InChIKeyAJYYOLNJAQHURL-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds3

About 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid

2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid (PubChem CID 104524795) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
PubChem CID104524795
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
SMILESCC1COc2ccccc2C1N(C)CC(=O)O
InChIInChI=1S/C13H17NO3/c1-9-8-17-11-6-4-3-5-10(11)13(9)14(2)7-12(15)16/h3-6,9,13H,7-8H2,1-2H3,(H,15,16)
InChIKeyAJYYOLNJAQHURL-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104524844
4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid
CID 104524841
N',2,2-trimethyl-N'-(3-methyl-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
CID 104524608
N-methyl-N-(3-methyl-3,4-dihydro-2H-chromen-4-yl)azetidin-3-amine
CID 113422694
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124677193
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294
2-[1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl(methyl)amino]acetic acid
CID 70360119
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
N-methyl-N-(3-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidin-3-amine
CID 113422693
2-[(2-amino-2-oxoethyl)-(2,3-dihydro-1-benzofuran-3-carbonyl)amino]acetic acid
CID 107434626
2-[1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-4-yl(methyl)amino]acetic acid
CID 70360090
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid?
The IUPAC name of 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid (CID 104524795) is 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid is CC1COc2ccccc2C1N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid?
The InChIKey is AJYYOLNJAQHURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-8-17-11-6-4-3-5-10(11)13(9)14(2)7-12(15)16/h3-6,9,13H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid?
2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid is sourced from PubChem (CID 104524795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).