3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride

C24H25ClFNO2 — CID 2921918

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride
SMILESCl.Fc1ccccc1CNCCC(Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H24FNO2.ClH/c25-22-9-5-4-8-21(22)16-26-13-12-20(14-18-6-2-1-3-7-18)19-10-11-23-24(15-19)28-17-27-23;/h1-11,15,20,26H,12-14,16-17H2;1H
InChIKeyDXEQICGUHXBVJL-UHFFFAOYSA-N
MW413.92 g/mol
LogP5.48
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride

3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride (PubChem CID 2921918) has the molecular formula C24H25ClFNO2 and a molecular weight of 413.92 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride
PubChem CID2921918
Molecular FormulaC24H25ClFNO2
Molecular Weight413.92 g/mol
Exact Mass413.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride
SMILESCl.Fc1ccccc1CNCCC(Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H24FNO2.ClH/c25-22-9-5-4-8-21(22)16-26-13-12-20(14-18-6-2-1-3-7-18)19-10-11-23-24(15-19)28-17-27-23;/h1-11,15,20,26H,12-14,16-17H2;1H
InChIKeyDXEQICGUHXBVJL-UHFFFAOYSA-N
XLogP5.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 55.48
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

1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
(1,3-Dioxaindan-5-ylmethyl)(ethyl)amine
CID 225840
N-((1,3-dioxaindan-5-yl)methyl)cyclohexanamine
CID 408361
(2H-1,3-benzodioxol-5-ylmethyl)(2-cyclopentylideneethyl)amine
CID 11207320
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)piperazine
CID 704431
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxybenzyl)ethanamine
CID 1990828
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2247700
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 2597151
4-[(2-Benzo[1,3]dioxol-5-yl-ethylamino)-methyl]-2-methoxy-phenol
CID 2945729
4-(1,3-Benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-4-ol
CID 3228747
1-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine
CID 3769404

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride (CID 2921918) is 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride is Cl.Fc1ccccc1CNCCC(Cc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride?
The InChIKey is DXEQICGUHXBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO2.ClH/c25-22-9-5-4-8-21(22)16-26-13-12-20(14-18-6-2-1-3-7-18)19-10-11-23-24(15-19)28-17-27-23;/h1-11,15,20,26H,12-14,16-17H2;1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride?
3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride has a molecular weight of 413.92 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-4-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 2921918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).