3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol

C14H20ClNO — CID 83224793

IUPAC3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol
SMILESCCC1CCC(C)N1Cc1c(O)cccc1Cl
InChIInChI=1S/C14H20ClNO/c1-3-11-8-7-10(2)16(11)9-12-13(15)5-4-6-14(12)17/h4-6,10-11,17H,3,7-9H2,1-2H3
InChIKeyNOPYGFULCMTBRB-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.81
Rot. Bonds3

About 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol

3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol (PubChem CID 83224793) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol
PubChem CID83224793
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol
SMILESCCC1CCC(C)N1Cc1c(O)cccc1Cl
InChIInChI=1S/C14H20ClNO/c1-3-11-8-7-10(2)16(11)9-12-13(15)5-4-6-14(12)17/h4-6,10-11,17H,3,7-9H2,1-2H3
InChIKeyNOPYGFULCMTBRB-UHFFFAOYSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(aminomethyl)-6-methylpiperidin-1-yl]methyl]-3-chlorophenol
CID 113277018
1-[(4-bromophenyl)methyl]-2-ethyl-5-methylpyrrolidine
CID 83220677
N-[[2-chloro-6-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 83220637
3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974860
[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 83227678
3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
CID 113346151
2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]aniline
CID 83227586
[5-chloro-6-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]hydrazine
CID 83221611
2-chloro-5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyrazine
CID 103054379
3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 115882280
2-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenyl]ethanamine
CID 83218867
2-chloro-5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 83137193

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol (CID 83224793) is 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol is CCC1CCC(C)N1Cc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is NOPYGFULCMTBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-11-8-7-10(2)16(11)9-12-13(15)5-4-6-14(12)17/h4-6,10-11,17H,3,7-9H2,1-2H3.
What are the key properties of 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol?
3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 253.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 83224793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).