3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine

C24H24ClNO3 — CID 162654210

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc(C(CCNCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H24ClNO3/c1-27-21-9-4-18(5-10-21)22(19-6-11-23-24(14-19)29-16-28-23)12-13-26-15-17-2-7-20(25)8-3-17/h2-11,14,22,26H,12-13,15-16H2,1H3
InChIKeySPUPZQWFQIKIDD-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.39
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine

3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine (PubChem CID 162654210) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine
PubChem CID162654210
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc(C(CCNCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H24ClNO3/c1-27-21-9-4-18(5-10-21)22(19-6-11-23-24(14-19)29-16-28-23)12-13-26-15-17-2-7-20(25)8-3-17/h2-11,14,22,26H,12-13,15-16H2,1H3
InChIKeySPUPZQWFQIKIDD-UHFFFAOYSA-N
XLogP5.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.39
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-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine (CID 162654210) is 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine is COc1ccc(C(CCNCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine?
The InChIKey is SPUPZQWFQIKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-27-21-9-4-18(5-10-21)22(19-6-11-23-24(14-19)29-16-28-23)12-13-26-15-17-2-7-20(25)8-3-17/h2-11,14,22,26H,12-13,15-16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine?
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine has a molecular weight of 409.91 g/mol, XLogP of 5.39, 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-chlorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 162654210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).