benzyl 3-[4-(nonadecylamino)phenyl]propanoate

C35H55NO2 — CID 20525921

IUPACbenzyl 3-[4-(nonadecylamino)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-36-34-27-24-32(25-28-34)26-29-35(37)38-31-33-22-19-18-20-23-33/h18-20,22-25,27-28,36H,2-17,21,26,29-31H2,1H3
InChIKeyOEOZEUDGIXLQAI-UHFFFAOYSA-N
MW521.83 g/mol
LogP10.43
Rot. Bonds24

About benzyl 3-[4-(nonadecylamino)phenyl]propanoate

benzyl 3-[4-(nonadecylamino)phenyl]propanoate (PubChem CID 20525921) has the molecular formula C35H55NO2 and a molecular weight of 521.83 g/mol. Its IUPAC name is benzyl 3-[4-(nonadecylamino)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-(nonadecylamino)phenyl]propanoate
PubChem CID20525921
Molecular FormulaC35H55NO2
Molecular Weight521.83 g/mol
Exact Mass521.42
IUPAC Namebenzyl 3-[4-(nonadecylamino)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-36-34-27-24-32(25-28-34)26-29-35(37)38-31-33-22-19-18-20-23-33/h18-20,22-25,27-28,36H,2-17,21,26,29-31H2,1H3
InChIKeyOEOZEUDGIXLQAI-UHFFFAOYSA-N
XLogP10.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 510.43
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

phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
benzyl heptadecanoate
CID 522569
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525761
(4-propylphenyl)methyl decanoate
CID 23119708
methyl 4-(4-hexylanilino)butanoate
CID 142177665
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
octyl 3-anilinopropanoate
CID 63541566
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(nonadecylamino)phenyl]propanoate?
The IUPAC name of benzyl 3-[4-(nonadecylamino)phenyl]propanoate (CID 20525921) is benzyl 3-[4-(nonadecylamino)phenyl]propanoate.
What is the SMILES notation for benzyl 3-[4-(nonadecylamino)phenyl]propanoate?
The canonical SMILES for benzyl 3-[4-(nonadecylamino)phenyl]propanoate is CCCCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[4-(nonadecylamino)phenyl]propanoate?
The InChIKey is OEOZEUDGIXLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-36-34-27-24-32(25-28-34)26-29-35(37)38-31-33-22-19-18-20-23-33/h18-20,22-25,27-28,36H,2-17,21,26,29-31H2,1H3.
What are the key properties of benzyl 3-[4-(nonadecylamino)phenyl]propanoate?
benzyl 3-[4-(nonadecylamino)phenyl]propanoate has a molecular weight of 521.83 g/mol, XLogP of 10.43, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(nonadecylamino)phenyl]propanoate is sourced from PubChem (CID 20525921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).