methyl 3-[4-(butylamino)phenyl]propanoate

C14H21NO2 — CID 71061016

IUPACmethyl 3-[4-(butylamino)phenyl]propanoate
SMILESCCCCNc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2/c1-3-4-11-15-13-8-5-12(6-9-13)7-10-14(16)17-2/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3
InChIKeyCJSZSZPOHOMRCU-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.00
Rot. Bonds7

About methyl 3-[4-(butylamino)phenyl]propanoate

methyl 3-[4-(butylamino)phenyl]propanoate (PubChem CID 71061016) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-[4-(butylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(butylamino)phenyl]propanoate
PubChem CID71061016
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-[4-(butylamino)phenyl]propanoate
SMILESCCCCNc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2/c1-3-4-11-15-13-8-5-12(6-9-13)7-10-14(16)17-2/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3
InChIKeyCJSZSZPOHOMRCU-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hexylanilino)butanoate
CID 142177665
phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525761
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
2-[4-(butylamino)phenyl]-N-methylacetamide
CID 43714159
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(butylamino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(butylamino)phenyl]propanoate (CID 71061016) is methyl 3-[4-(butylamino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(butylamino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(butylamino)phenyl]propanoate is CCCCNc1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-(butylamino)phenyl]propanoate?
The InChIKey is CJSZSZPOHOMRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-11-15-13-8-5-12(6-9-13)7-10-14(16)17-2/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3.
What are the key properties of methyl 3-[4-(butylamino)phenyl]propanoate?
methyl 3-[4-(butylamino)phenyl]propanoate has a molecular weight of 235.33 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(butylamino)phenyl]propanoate is sourced from PubChem (CID 71061016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).