2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid

C17H25NO3 — CID 81131566

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C17H25NO3/c1-12(2)10-18(11-16(19)20)14-9-17(3,4)21-15-8-6-5-7-13(14)15/h5-8,12,14H,9-11H2,1-4H3,(H,19,20)
InChIKeyJRECVPLJVRYUTH-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.33
Rot. Bonds5

About 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid

2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid (PubChem CID 81131566) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid
PubChem CID81131566
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C17H25NO3/c1-12(2)10-18(11-16(19)20)14-9-17(3,4)21-15-8-6-5-7-13(14)15/h5-8,12,14H,9-11H2,1-4H3,(H,19,20)
InChIKeyJRECVPLJVRYUTH-UHFFFAOYSA-N
XLogP3.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid (CID 81131566) is 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C1CC(C)(C)Oc2ccccc21.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is JRECVPLJVRYUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)10-18(11-16(19)20)14-9-17(3,4)21-15-8-6-5-7-13(14)15/h5-8,12,14H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 81131566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).