[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium

C23H24NO2+ — CID 7317147

IUPAC[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
SMILESc1ccc(C[NH2+]CC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H23NO2/c1-3-7-18(8-4-1)16-24-14-13-21(19-9-5-2-6-10-19)20-11-12-22-23(15-20)26-17-25-22/h1-12,15,21,24H,13-14,16-17H2/p+1/t21-/m0/s1
InChIKeyDXIZNVHVLWVQIJ-NRFANRHFSA-O
MW346.45 g/mol
LogP3.70
Rot. Bonds7

About [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium

[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium (PubChem CID 7317147) has the molecular formula C23H24NO2+ and a molecular weight of 346.45 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
PubChem CID7317147
Molecular FormulaC23H24NO2+
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Name[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
SMILESc1ccc(C[NH2+]CC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H23NO2/c1-3-7-18(8-4-1)16-24-14-13-21(19-9-5-2-6-10-19)20-11-12-22-23(15-20)26-17-25-22/h1-12,15,21,24H,13-14,16-17H2/p+1/t21-/m0/s1
InChIKeyDXIZNVHVLWVQIJ-NRFANRHFSA-O
XLogP3.70
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
CID 2921730
4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 3149165
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium?
The IUPAC name of [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium (CID 7317147) is [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium.
What is the SMILES notation for [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium?
The canonical SMILES for [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium is c1ccc(C[NH2+]CC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium?
The InChIKey is DXIZNVHVLWVQIJ-NRFANRHFSA-O. The full InChI is InChI=1S/C23H23NO2/c1-3-7-18(8-4-1)16-24-14-13-21(19-9-5-2-6-10-19)20-11-12-22-23(15-20)26-17-25-22/h1-12,15,21,24H,13-14,16-17H2/p+1/t21-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium?
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium has a molecular weight of 346.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium is sourced from PubChem (CID 7317147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).