4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol

C20H25NO — CID 10732656

IUPAC4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol
SMILESOc1ccc(C2CCN(CCCCc3ccccc3)C2)cc1
InChIInChI=1S/C20H25NO/c22-20-11-9-18(10-12-20)19-13-15-21(16-19)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2
InChIKeyMJZJZUNXOKOGHN-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.20
Rot. Bonds6

About 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol

4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol (PubChem CID 10732656) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol
PubChem CID10732656
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol
SMILESOc1ccc(C2CCN(CCCCc3ccccc3)C2)cc1
InChIInChI=1S/C20H25NO/c22-20-11-9-18(10-12-20)19-13-15-21(16-19)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2
InChIKeyMJZJZUNXOKOGHN-UHFFFAOYSA-N
XLogP4.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol?
The IUPAC name of 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol (CID 10732656) is 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol.
What is the SMILES notation for 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol?
The canonical SMILES for 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol is Oc1ccc(C2CCN(CCCCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol?
The InChIKey is MJZJZUNXOKOGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c22-20-11-9-18(10-12-20)19-13-15-21(16-19)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2.
What are the key properties of 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol?
4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol has a molecular weight of 295.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-phenylbutyl)pyrrolidin-3-yl]phenol is sourced from PubChem (CID 10732656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).