2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid

C17H27NO3 — CID 64669918

IUPAC2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(CNC(C)(C)C)cc1C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-7-14(16(19)20)21-15-11(2)8-13(9-12(15)3)10-18-17(4,5)6/h8-9,14,18H,7,10H2,1-6H3,(H,19,20)
InChIKeyBKRLWEQRMSVTQG-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid

2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid (PubChem CID 64669918) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid
PubChem CID64669918
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(CNC(C)(C)C)cc1C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-7-14(16(19)20)21-15-11(2)8-13(9-12(15)3)10-18-17(4,5)6/h8-9,14,18H,7,10H2,1-6H3,(H,19,20)
InChIKeyBKRLWEQRMSVTQG-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961702
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 63501583
ethyl 2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]butanoate
CID 64668112
methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
CID 63948895
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
CID 63061499
1-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63930228
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
N-[[3,5-dimethyl-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63501581
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
CID 83048971
2-(2-formyl-6-methylphenoxy)butanoic acid
CID 112611069
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid?
The IUPAC name of 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid (CID 64669918) is 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid is CCC(Oc1c(C)cc(CNC(C)(C)C)cc1C)C(=O)O.
What is the InChIKey of 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid?
The InChIKey is BKRLWEQRMSVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-7-14(16(19)20)21-15-11(2)8-13(9-12(15)3)10-18-17(4,5)6/h8-9,14,18H,7,10H2,1-6H3,(H,19,20).
What are the key properties of 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid?
2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid is sourced from PubChem (CID 64669918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).