1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol

C16H25NO2 — CID 112512823

IUPAC1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol
SMILESCCCCOc1ccc(C(C)(O)C2CCCN2)cc1
InChIInChI=1S/C16H25NO2/c1-3-4-12-19-14-9-7-13(8-10-14)16(2,18)15-6-5-11-17-15/h7-10,15,17-18H,3-6,11-12H2,1-2H3
InChIKeyWBGZDFGDRHILHV-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.83
Rot. Bonds6

About 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol

1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol (PubChem CID 112512823) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol
PubChem CID112512823
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol
SMILESCCCCOc1ccc(C(C)(O)C2CCCN2)cc1
InChIInChI=1S/C16H25NO2/c1-3-4-12-19-14-9-7-13(8-10-14)16(2,18)15-6-5-11-17-15/h7-10,15,17-18H,3-6,11-12H2,1-2H3
InChIKeyWBGZDFGDRHILHV-UHFFFAOYSA-N
XLogP2.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 68769138
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815
4-(1-hydroxy-1-piperidin-2-ylethyl)phenol
CID 83075523
2-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
CID 62479956
1-(4-fluoro-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82287159
2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol
CID 155141439
1-(4-methoxy-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82291205
4-butoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62542341
2-(4-butoxyphenyl)piperidine
CID 3525424
3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
CID 115481382
1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 155010547
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 138485227

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol?
The IUPAC name of 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol (CID 112512823) is 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol.
What is the SMILES notation for 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol?
The canonical SMILES for 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol is CCCCOc1ccc(C(C)(O)C2CCCN2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol?
The InChIKey is WBGZDFGDRHILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-4-12-19-14-9-7-13(8-10-14)16(2,18)15-6-5-11-17-15/h7-10,15,17-18H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol?
1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol has a molecular weight of 263.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-1-pyrrolidin-2-ylethanol is sourced from PubChem (CID 112512823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).