butyl 4-(4-aminophenyl)butanoate

C14H21NO2 — CID 89374601

IUPACbutyl 4-(4-aminophenyl)butanoate
SMILESCCCCOC(=O)CCCc1ccc(N)cc1
InChIInChI=1S/C14H21NO2/c1-2-3-11-17-14(16)6-4-5-12-7-9-13(15)10-8-12/h7-10H,2-6,11,15H2,1H3
InChIKeyMZTKPOHSLWLORW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.93
Rot. Bonds7

About butyl 4-(4-aminophenyl)butanoate

butyl 4-(4-aminophenyl)butanoate (PubChem CID 89374601) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is butyl 4-(4-aminophenyl)butanoate.

Molecular Properties

Compound Namebutyl 4-(4-aminophenyl)butanoate
PubChem CID89374601
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebutyl 4-(4-aminophenyl)butanoate
SMILESCCCCOC(=O)CCCc1ccc(N)cc1
InChIInChI=1S/C14H21NO2/c1-2-3-11-17-14(16)6-4-5-12-7-9-13(15)10-8-12/h7-10H,2-6,11,15H2,1H3
InChIKeyMZTKPOHSLWLORW-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
CID 118371398
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
3-pyridin-4-ylpropyl pentanoate
CID 78842155
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
5-phenylpentyl octanoate
CID 102283660
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-aminophenyl)butanoate?
The IUPAC name of butyl 4-(4-aminophenyl)butanoate (CID 89374601) is butyl 4-(4-aminophenyl)butanoate.
What is the SMILES notation for butyl 4-(4-aminophenyl)butanoate?
The canonical SMILES for butyl 4-(4-aminophenyl)butanoate is CCCCOC(=O)CCCc1ccc(N)cc1.
What is the InChIKey of butyl 4-(4-aminophenyl)butanoate?
The InChIKey is MZTKPOHSLWLORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-11-17-14(16)6-4-5-12-7-9-13(15)10-8-12/h7-10H,2-6,11,15H2,1H3.
What are the key properties of butyl 4-(4-aminophenyl)butanoate?
butyl 4-(4-aminophenyl)butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-aminophenyl)butanoate is sourced from PubChem (CID 89374601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).