1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine

C29H33ClN2O — CID 21190986

IUPAC1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
SMILESCC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C29H33ClN2O/c1-23(2)16-19-32(28-17-18-31(21-28)20-24-8-10-26(30)11-9-24)27-12-14-29(15-13-27)33-22-25-6-4-3-5-7-25/h3-16,28H,17-22H2,1-2H3
InChIKeyVGBSLVDEJPDFQB-UHFFFAOYSA-N
MW461.05 g/mol
LogP6.97
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine

1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine (PubChem CID 21190986) has the molecular formula C29H33ClN2O and a molecular weight of 461.05 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
PubChem CID21190986
Molecular FormulaC29H33ClN2O
Molecular Weight461.05 g/mol
Exact Mass460.23
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
SMILESCC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C29H33ClN2O/c1-23(2)16-19-32(28-17-18-31(21-28)20-24-8-10-26(30)11-9-24)27-12-14-29(15-13-27)33-22-25-6-4-3-5-7-25/h3-16,28H,17-22H2,1-2H3
InChIKeyVGBSLVDEJPDFQB-UHFFFAOYSA-N
XLogP6.97
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine (CID 21190986) is 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine is CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
The InChIKey is VGBSLVDEJPDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O/c1-23(2)16-19-32(28-17-18-31(21-28)20-24-8-10-26(30)11-9-24)27-12-14-29(15-13-27)33-22-25-6-4-3-5-7-25/h3-16,28H,17-22H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine has a molecular weight of 461.05 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 21190986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).