4-(2-phenylethylamino)butyl benzoate

C19H23NO2 — CID 70832782

IUPAC4-(2-phenylethylamino)butyl benzoate
SMILESO=C(OCCCCNCCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NO2/c21-19(18-11-5-2-6-12-18)22-16-8-7-14-20-15-13-17-9-3-1-4-10-17/h1-6,9-12,20H,7-8,13-16H2
InChIKeyOXUYSDDDDMJPRZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.46
Rot. Bonds9

About 4-(2-phenylethylamino)butyl benzoate

4-(2-phenylethylamino)butyl benzoate (PubChem CID 70832782) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(2-phenylethylamino)butyl benzoate.

Molecular Properties

Compound Name4-(2-phenylethylamino)butyl benzoate
PubChem CID70832782
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name4-(2-phenylethylamino)butyl benzoate
SMILESO=C(OCCCCNCCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NO2/c21-19(18-11-5-2-6-12-18)22-16-8-7-14-20-15-13-17-9-3-1-4-10-17/h1-6,9-12,20H,7-8,13-16H2
InChIKeyOXUYSDDDDMJPRZ-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.46
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

2-(2-phenylethylamino)ethyl benzoate
CID 82532113
3-(benzylamino)propyl benzoate
CID 67562495
11-(methylamino)undecyl benzoate
CID 177292547
3-(2-phenylethylamino)propyl propanoate
CID 82532105
5-oxopentyl benzoate
CID 569875
2-[2-(butylamino)ethoxy]ethyl benzoate
CID 82532254
2-benzoyloxyethyl benzoate;ethene
CID 67969171
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
3-phenylpropyl 4-chlorobenzoate
CID 576426
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 2935831
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylamino)butyl benzoate?
The IUPAC name of 4-(2-phenylethylamino)butyl benzoate (CID 70832782) is 4-(2-phenylethylamino)butyl benzoate.
What is the SMILES notation for 4-(2-phenylethylamino)butyl benzoate?
The canonical SMILES for 4-(2-phenylethylamino)butyl benzoate is O=C(OCCCCNCCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-phenylethylamino)butyl benzoate?
The InChIKey is OXUYSDDDDMJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c21-19(18-11-5-2-6-12-18)22-16-8-7-14-20-15-13-17-9-3-1-4-10-17/h1-6,9-12,20H,7-8,13-16H2.
What are the key properties of 4-(2-phenylethylamino)butyl benzoate?
4-(2-phenylethylamino)butyl benzoate has a molecular weight of 297.40 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylamino)butyl benzoate is sourced from PubChem (CID 70832782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).