1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine

C21H26ClNO — CID 3025318

IUPAC1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine
SMILESCCCCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H26ClNO/c1-2-3-14-23-15-13-20(16-23)24-21(17-7-5-4-6-8-17)18-9-11-19(22)12-10-18/h4-12,20-21H,2-3,13-16H2,1H3
InChIKeyLDCAVJYDEQRFHB-UHFFFAOYSA-N
MW343.90 g/mol
LogP5.32
Rot. Bonds7

About 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine

1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine (PubChem CID 3025318) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine.

Molecular Properties

Compound Name1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine
PubChem CID3025318
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine
SMILESCCCCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H26ClNO/c1-2-3-14-23-15-13-20(16-23)24-21(17-7-5-4-6-8-17)18-9-11-19(22)12-10-18/h4-12,20-21H,2-3,13-16H2,1H3
InChIKeyLDCAVJYDEQRFHB-UHFFFAOYSA-N
XLogP5.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine?
The IUPAC name of 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine (CID 3025318) is 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine.
What is the SMILES notation for 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine?
The canonical SMILES for 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine is CCCCN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine?
The InChIKey is LDCAVJYDEQRFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO/c1-2-3-14-23-15-13-20(16-23)24-21(17-7-5-4-6-8-17)18-9-11-19(22)12-10-18/h4-12,20-21H,2-3,13-16H2,1H3.
What are the key properties of 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine?
1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine has a molecular weight of 343.90 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine is sourced from PubChem (CID 3025318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).