2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid

C16H25NO2 — CID 176991491

IUPAC2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid
SMILESCCCCNCCc1cccc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-4-5-10-17-11-9-13-7-6-8-14(12-13)16(2,3)15(18)19/h6-8,12,17H,4-5,9-11H2,1-3H3,(H,18,19)
InChIKeyAJVVGRFKVYAVFW-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.98
Rot. Bonds8

About 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid

2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid (PubChem CID 176991491) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid
PubChem CID176991491
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid
SMILESCCCCNCCc1cccc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-4-5-10-17-11-9-13-7-6-8-14(12-13)16(2,3)15(18)19/h6-8,12,17H,4-5,9-11H2,1-3H3,(H,18,19)
InChIKeyAJVVGRFKVYAVFW-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
CID 176991351
N-butyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 54806957
N-(3-ethylphenyl)acetamide;N-propylbutan-1-amine
CID 70391748
3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
CID 23431223
N-(2-phenylethyl)undecan-1-amine
CID 141108004
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
2-(3-butylphenyl)-2,2-diphenylacetamide
CID 143420394
(3-ethylphenyl)urea;N-propylbutan-1-amine
CID 70474371
3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
CID 87844997
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid (CID 176991491) is 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid is CCCCNCCc1cccc(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid?
The InChIKey is AJVVGRFKVYAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-10-17-11-9-13-7-6-8-14(12-13)16(2,3)15(18)19/h6-8,12,17H,4-5,9-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid?
2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 176991491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).