4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid

C15H20ClNO2 — CID 122127276

IUPAC4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC1Cc2ccc(Cl)cc2C1)C(=O)O
InChIInChI=1S/C15H20ClNO2/c1-15(2,14(18)19)5-6-17-13-8-10-3-4-12(16)7-11(10)9-13/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeySKNVFMSOIHEQHS-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.90
Rot. Bonds5

About 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid

4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid (PubChem CID 122127276) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
PubChem CID122127276
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC1Cc2ccc(Cl)cc2C1)C(=O)O
InChIInChI=1S/C15H20ClNO2/c1-15(2,14(18)19)5-6-17-13-8-10-3-4-12(16)7-11(10)9-13/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeySKNVFMSOIHEQHS-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid (CID 122127276) is 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid is CC(C)(CCNC1Cc2ccc(Cl)cc2C1)C(=O)O.
What is the InChIKey of 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is SKNVFMSOIHEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2,14(18)19)5-6-17-13-8-10-3-4-12(16)7-11(10)9-13/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid?
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 281.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).