3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride

C24H26ClNO3 — CID 2921524

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C24H25NO3.ClH/c1-26-21-10-7-18(8-11-21)16-25-14-13-22(19-5-3-2-4-6-19)20-9-12-23-24(15-20)28-17-27-23;/h2-12,15,22,25H,13-14,16-17H2,1H3;1H
InChIKeyKCLMDODQSDGBRB-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.16
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride

3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride (PubChem CID 2921524) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride
PubChem CID2921524
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C24H25NO3.ClH/c1-26-21-10-7-18(8-11-21)16-25-14-13-22(19-5-3-2-4-6-19)20-9-12-23-24(15-20)28-17-27-23;/h2-12,15,22,25H,13-14,16-17H2,1H3;1H
InChIKeyKCLMDODQSDGBRB-UHFFFAOYSA-N
XLogP5.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride (CID 2921524) is 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride is COc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1.Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is KCLMDODQSDGBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3.ClH/c1-26-21-10-7-18(8-11-21)16-25-14-13-22(19-5-3-2-4-6-19)20-9-12-23-24(15-20)28-17-27-23;/h2-12,15,22,25H,13-14,16-17H2,1H3;1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride?
3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 2921524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).