4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid

C16H25NO3 — CID 60833789

IUPAC4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
SMILESCc1ccc(OCCN(CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-13(2)17(10-4-5-16(18)19)11-12-20-15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeySQFOTVUWJHPCNM-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.95
Rot. Bonds9

About 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid

4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid (PubChem CID 60833789) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
PubChem CID60833789
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
SMILESCc1ccc(OCCN(CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-13(2)17(10-4-5-16(18)19)11-12-20-15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeySQFOTVUWJHPCNM-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827
3-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 62022201
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63068770
3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
CID 82329442
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
3-[2-(4-ethoxyphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 62022768

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid (CID 60833789) is 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid is Cc1ccc(OCCN(CCCC(=O)O)C(C)C)cc1.
What is the InChIKey of 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid?
The InChIKey is SQFOTVUWJHPCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(2)17(10-4-5-16(18)19)11-12-20-15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid?
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60833789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).