methyl 4-(4-hexylanilino)butanoate

C17H27NO2 — CID 142177665

IUPACmethyl 4-(4-hexylanilino)butanoate
SMILESCCCCCCc1ccc(NCCCC(=O)OC)cc1
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-8-15-10-12-16(13-11-15)18-14-7-9-17(19)20-2/h10-13,18H,3-9,14H2,1-2H3
InChIKeyANZGXVJDBRBBSJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.17
Rot. Bonds10

About methyl 4-(4-hexylanilino)butanoate

methyl 4-(4-hexylanilino)butanoate (PubChem CID 142177665) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-(4-hexylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-hexylanilino)butanoate
PubChem CID142177665
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-(4-hexylanilino)butanoate
SMILESCCCCCCc1ccc(NCCCC(=O)OC)cc1
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-8-15-10-12-16(13-11-15)18-14-7-9-17(19)20-2/h10-13,18H,3-9,14H2,1-2H3
InChIKeyANZGXVJDBRBBSJ-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.17
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 3-[4-(butylamino)phenyl]propanoate
CID 71061016
phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine
CID 145473526
(4-hexadecylphenyl) dodecanoate
CID 70230954
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525761
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
N-ethyl-4-nonylaniline
CID 154108619
5-(4-butylanilino)pentan-1-ol
CID 62228069

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hexylanilino)butanoate?
The IUPAC name of methyl 4-(4-hexylanilino)butanoate (CID 142177665) is methyl 4-(4-hexylanilino)butanoate.
What is the SMILES notation for methyl 4-(4-hexylanilino)butanoate?
The canonical SMILES for methyl 4-(4-hexylanilino)butanoate is CCCCCCc1ccc(NCCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-hexylanilino)butanoate?
The InChIKey is ANZGXVJDBRBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-5-6-8-15-10-12-16(13-11-15)18-14-7-9-17(19)20-2/h10-13,18H,3-9,14H2,1-2H3.
What are the key properties of methyl 4-(4-hexylanilino)butanoate?
methyl 4-(4-hexylanilino)butanoate has a molecular weight of 277.41 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hexylanilino)butanoate is sourced from PubChem (CID 142177665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).