2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol

C18H20ClNO2 — CID 19694418

IUPAC2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
SMILESOCC1CN(Cc2ccccc2)CC1c1cc(Cl)ccc1O
InChIInChI=1S/C18H20ClNO2/c19-15-6-7-18(22)16(8-15)17-11-20(10-14(17)12-21)9-13-4-2-1-3-5-13/h1-8,14,17,21-22H,9-12H2
InChIKeyHXMDRPWPSIUOIK-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.25
Rot. Bonds4

About 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol

2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol (PubChem CID 19694418) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
PubChem CID19694418
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
SMILESOCC1CN(Cc2ccccc2)CC1c1cc(Cl)ccc1O
InChIInChI=1S/C18H20ClNO2/c19-15-6-7-18(22)16(8-15)17-11-20(10-14(17)12-21)9-13-4-2-1-3-5-13/h1-8,14,17,21-22H,9-12H2
InChIKeyHXMDRPWPSIUOIK-UHFFFAOYSA-N
XLogP3.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 54025258
[1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694463
[1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694437
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
[(3R,4S)-1-benzyl-4-(2-methylphenyl)piperidin-3-yl]methanol
CID 141122273
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
CID 70374571
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol?
The IUPAC name of 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol (CID 19694418) is 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol.
What is the SMILES notation for 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol?
The canonical SMILES for 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol is OCC1CN(Cc2ccccc2)CC1c1cc(Cl)ccc1O.
What is the InChIKey of 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol?
The InChIKey is HXMDRPWPSIUOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-15-6-7-18(22)16(8-15)17-11-20(10-14(17)12-21)9-13-4-2-1-3-5-13/h1-8,14,17,21-22H,9-12H2.
What are the key properties of 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol?
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol has a molecular weight of 317.82 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol is sourced from PubChem (CID 19694418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).