3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol

C12H16ClNO2 — CID 115882280

IUPAC3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOCC1CCCN1Cc1c(O)cccc1Cl
InChIInChI=1S/C12H16ClNO2/c13-11-4-1-5-12(16)10(11)7-14-6-2-3-9(14)8-15/h1,4-5,9,15-16H,2-3,6-8H2
InChIKeyFQXMIWSWTIQFQN-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.00
Rot. Bonds3

About 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol

3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 115882280) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
PubChem CID115882280
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOCC1CCCN1Cc1c(O)cccc1Cl
InChIInChI=1S/C12H16ClNO2/c13-11-4-1-5-12(16)10(11)7-14-6-2-3-9(14)8-15/h1,4-5,9,15-16H,2-3,6-8H2
InChIKeyFQXMIWSWTIQFQN-UHFFFAOYSA-N
XLogP2.00
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321883
[1-[(2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 114933196
[(2S)-1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 29080623
[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 79037926
N-[[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 55092410
2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 60690062
N-[[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62581436
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidin-3-ol
CID 115879745
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
2-(2,6-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260583
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol (CID 115882280) is 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol is OCC1CCCN1Cc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is FQXMIWSWTIQFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-11-4-1-5-12(16)10(11)7-14-6-2-3-9(14)8-15/h1,4-5,9,15-16H,2-3,6-8H2.
What are the key properties of 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 241.72 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 115882280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).