3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine

C18H20ClNO — CID 56830487

IUPAC3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
SMILESClc1ccc(OCC2CCNC2)c(Cc2ccccc2)c1
InChIInChI=1S/C18H20ClNO/c19-17-6-7-18(21-13-15-8-9-20-12-15)16(11-17)10-14-4-2-1-3-5-14/h1-7,11,15,20H,8-10,12-13H2
InChIKeyGRQYWKPTPRCABS-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.92
Rot. Bonds5

About 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine

3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine (PubChem CID 56830487) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
PubChem CID56830487
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
SMILESClc1ccc(OCC2CCNC2)c(Cc2ccccc2)c1
InChIInChI=1S/C18H20ClNO/c19-17-6-7-18(21-13-15-8-9-20-12-15)16(11-17)10-14-4-2-1-3-5-14/h1-7,11,15,20H,8-10,12-13H2
InChIKeyGRQYWKPTPRCABS-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-benzyl-4-chlorophenoxy)ethyl]piperidine
CID 56830481
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
CID 171620502
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
4-[(4-chloro-2-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830862
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
(3R)-3-[[2-[(2R)-butan-2-yl]-4-chlorophenoxy]methyl]pyrrolidine
CID 86320445
(3S)-3-[(2-fluorophenoxy)methyl]pyrrolidine
CID 86316087
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 171620401
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine?
The IUPAC name of 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine (CID 56830487) is 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine?
The canonical SMILES for 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine is Clc1ccc(OCC2CCNC2)c(Cc2ccccc2)c1.
What is the InChIKey of 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine?
The InChIKey is GRQYWKPTPRCABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c19-17-6-7-18(21-13-15-8-9-20-12-15)16(11-17)10-14-4-2-1-3-5-14/h1-7,11,15,20H,8-10,12-13H2.
What are the key properties of 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine?
3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine has a molecular weight of 301.82 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 56830487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).