2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid

C14H18ClNO4 — CID 82187021

IUPAC2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
SMILESCc1cc2c(c(C)c1Cl)C(O)C(N(C)CC(=O)O)CO2
InChIInChI=1S/C14H18ClNO4/c1-7-4-10-12(8(2)13(7)15)14(19)9(6-20-10)16(3)5-11(17)18/h4,9,14,19H,5-6H2,1-3H3,(H,17,18)
InChIKeyFSDWORAIOSKMMZ-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.77
Rot. Bonds3

About 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid

2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid (PubChem CID 82187021) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
PubChem CID82187021
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
SMILESCc1cc2c(c(C)c1Cl)C(O)C(N(C)CC(=O)O)CO2
InChIInChI=1S/C14H18ClNO4/c1-7-4-10-12(8(2)13(7)15)14(19)9(6-20-10)16(3)5-11(17)18/h4,9,14,19H,5-6H2,1-3H3,(H,17,18)
InChIKeyFSDWORAIOSKMMZ-UHFFFAOYSA-N
XLogP1.77
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid with MolForge

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Related Compounds

2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
CID 82186631
2-[carboxymethyl-(4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)amino]acetic acid
CID 82186853
2-[(2-hydroxycyclopentyl)-methylamino]acetic acid
CID 60885872
6-chloro-N-ethyl-5,7-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 43512713
7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43175689
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128970737
2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
CID 104524795
2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 119172034
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323967
2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128967507
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 67779822

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid (CID 82187021) is 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid is Cc1cc2c(c(C)c1Cl)C(O)C(N(C)CC(=O)O)CO2.
What is the InChIKey of 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
The InChIKey is FSDWORAIOSKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-7-4-10-12(8(2)13(7)15)14(19)9(6-20-10)16(3)5-11(17)18/h4,9,14,19H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid has a molecular weight of 299.75 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 82187021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).