butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate

C21H27NO2 — CID 156541165

IUPACbutyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
SMILESCCCCOC(=O)C(C)(C)Cc1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C21H27NO2/c1-4-5-13-24-20(23)21(2,3)15-16-9-11-17(12-10-16)18-7-6-8-19(22)14-18/h6-12,14H,4-5,13,15,22H2,1-3H3
InChIKeyOAOMEPTYZXIUQO-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.85
Rot. Bonds7

About butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate

butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 156541165) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebutyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
PubChem CID156541165
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Namebutyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
SMILESCCCCOC(=O)C(C)(C)Cc1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C21H27NO2/c1-4-5-13-24-20(23)21(2,3)15-16-9-11-17(12-10-16)18-7-6-8-19(22)14-18/h6-12,14H,4-5,13,15,22H2,1-3H3
InChIKeyOAOMEPTYZXIUQO-UHFFFAOYSA-N
XLogP4.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801429
butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156801442
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421
[4-(3-aminophenyl)phenyl] acetate
CID 68785053
butyl 2-benzyl-2-butylhexanoate
CID 57035745
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
CID 151679452
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
3-(4-butylphenyl)benzoic acid
CID 2757303
tetradecyl 3-aminobenzoate
CID 139931873

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate (CID 156541165) is butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate is CCCCOC(=O)C(C)(C)Cc1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is OAOMEPTYZXIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-5-13-24-20(23)21(2,3)15-16-9-11-17(12-10-16)18-7-6-8-19(22)14-18/h6-12,14H,4-5,13,15,22H2,1-3H3.
What are the key properties of butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate?
butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 325.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156541165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).