butyl 3-(benzylamino)-3-phenylpropanoate

C20H25NO2 — CID 69218913

IUPACbutyl 3-(benzylamino)-3-phenylpropanoate
SMILESCCCCOC(=O)CC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-14-23-20(22)15-19(18-12-8-5-9-13-18)21-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3
InChIKeyNCDXJSSNRPRPSV-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.25
Rot. Bonds9

About butyl 3-(benzylamino)-3-phenylpropanoate

butyl 3-(benzylamino)-3-phenylpropanoate (PubChem CID 69218913) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is butyl 3-(benzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 3-(benzylamino)-3-phenylpropanoate
PubChem CID69218913
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namebutyl 3-(benzylamino)-3-phenylpropanoate
SMILESCCCCOC(=O)CC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-14-23-20(22)15-19(18-12-8-5-9-13-18)21-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3
InChIKeyNCDXJSSNRPRPSV-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.25
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

benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
octyl 3-(benzylamino)butanoate
CID 69218907
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate
CID 118508322
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
butyl 3-amino-4-phenylbutanoate
CID 147090513
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
CID 118176607
3-[(4-methylphenyl)methylamino]-3-phenylpropanamide
CID 22386201

Frequently Asked Questions

What is the IUPAC name of butyl 3-(benzylamino)-3-phenylpropanoate?
The IUPAC name of butyl 3-(benzylamino)-3-phenylpropanoate (CID 69218913) is butyl 3-(benzylamino)-3-phenylpropanoate.
What is the SMILES notation for butyl 3-(benzylamino)-3-phenylpropanoate?
The canonical SMILES for butyl 3-(benzylamino)-3-phenylpropanoate is CCCCOC(=O)CC(NCc1ccccc1)c1ccccc1.
What is the InChIKey of butyl 3-(benzylamino)-3-phenylpropanoate?
The InChIKey is NCDXJSSNRPRPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-3-14-23-20(22)15-19(18-12-8-5-9-13-18)21-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3.
What are the key properties of butyl 3-(benzylamino)-3-phenylpropanoate?
butyl 3-(benzylamino)-3-phenylpropanoate has a molecular weight of 311.43 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(benzylamino)-3-phenylpropanoate is sourced from PubChem (CID 69218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).