2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid

C13H19NO3 — CID 117094919

IUPAC2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
SMILESCC(C)(CN)COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-13(2,8-14)9-17-11-5-3-10(4-6-11)7-12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyDOHNAOFSYRZZTR-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid

2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid (PubChem CID 117094919) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
PubChem CID117094919
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
SMILESCC(C)(CN)COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-13(2,8-14)9-17-11-5-3-10(4-6-11)7-12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyDOHNAOFSYRZZTR-UHFFFAOYSA-N
XLogP1.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
2,2-dimethyl-3-(4-methylphenoxy)propan-1-amine
CID 79004035
2-(4-carbamoyloxyphenyl)acetic acid
CID 54293995
2,2-dimethyl-3-(4-phenylphenoxy)propan-1-amine
CID 79018967
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
CID 19031343
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid (CID 117094919) is 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid is CC(C)(CN)COc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid?
The InChIKey is DOHNAOFSYRZZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,8-14)9-17-11-5-3-10(4-6-11)7-12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid?
2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid is sourced from PubChem (CID 117094919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).