3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid

C16H25NO3 — CID 66853305

IUPAC3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
SMILESCC(C)(C)CCOc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)9-11-20-14-6-4-13(5-7-14)12-17-10-8-15(18)19/h4-7,17H,8-12H2,1-3H3,(H,18,19)
InChIKeyGPVRURCMEINBLP-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.07
Rot. Bonds8

About 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid

3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid (PubChem CID 66853305) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
PubChem CID66853305
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
SMILESCC(C)(C)CCOc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)9-11-20-14-6-4-13(5-7-14)12-17-10-8-15(18)19/h4-7,17H,8-12H2,1-3H3,(H,18,19)
InChIKeyGPVRURCMEINBLP-UHFFFAOYSA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
4-[4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 79360226
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
CID 2934321
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276993
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid (CID 66853305) is 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid is CC(C)(C)CCOc1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid?
The InChIKey is GPVRURCMEINBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)9-11-20-14-6-4-13(5-7-14)12-17-10-8-15(18)19/h4-7,17H,8-12H2,1-3H3,(H,18,19).
What are the key properties of 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid?
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66853305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).