3-(propylamino)propyl 3-phenylpropanoate

C15H23NO2 — CID 82532717

IUPAC3-(propylamino)propyl 3-phenylpropanoate
SMILESCCCNCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-2-11-16-12-6-13-18-15(17)10-9-14-7-4-3-5-8-14/h3-5,7-8,16H,2,6,9-13H2,1H3
InChIKeyROXKAQWEXHSBHV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.55
Rot. Bonds9

About 3-(propylamino)propyl 3-phenylpropanoate

3-(propylamino)propyl 3-phenylpropanoate (PubChem CID 82532717) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(propylamino)propyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-(propylamino)propyl 3-phenylpropanoate
PubChem CID82532717
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(propylamino)propyl 3-phenylpropanoate
SMILESCCCNCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-2-11-16-12-6-13-18-15(17)10-9-14-7-4-3-5-8-14/h3-5,7-8,16H,2,6,9-13H2,1H3
InChIKeyROXKAQWEXHSBHV-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.55
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

3-(2-phenylethylamino)propyl propanoate
CID 82532105
4-phenylbutyl butanoate
CID 59678642
3-(3-phenylpropoxy)-N-propylpropan-1-amine
CID 62485607
butyl 2-(2-phenylethylamino)acetate
CID 60679601
3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
CID 175484181
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
decyl 5-phenylpentanoate
CID 91723581
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)propyl 3-phenylpropanoate?
The IUPAC name of 3-(propylamino)propyl 3-phenylpropanoate (CID 82532717) is 3-(propylamino)propyl 3-phenylpropanoate.
What is the SMILES notation for 3-(propylamino)propyl 3-phenylpropanoate?
The canonical SMILES for 3-(propylamino)propyl 3-phenylpropanoate is CCCNCCCOC(=O)CCc1ccccc1.
What is the InChIKey of 3-(propylamino)propyl 3-phenylpropanoate?
The InChIKey is ROXKAQWEXHSBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-11-16-12-6-13-18-15(17)10-9-14-7-4-3-5-8-14/h3-5,7-8,16H,2,6,9-13H2,1H3.
What are the key properties of 3-(propylamino)propyl 3-phenylpropanoate?
3-(propylamino)propyl 3-phenylpropanoate has a molecular weight of 249.35 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)propyl 3-phenylpropanoate is sourced from PubChem (CID 82532717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).