3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine

C21H32ClNO — CID 139662063

IUPAC3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine
SMILESCN1CCCC(COc2ccccc2CC(Cl)C2CCCCC2)C1
InChIInChI=1S/C21H32ClNO/c1-23-13-7-8-17(15-23)16-24-21-12-6-5-11-19(21)14-20(22)18-9-3-2-4-10-18/h5-6,11-12,17-18,20H,2-4,7-10,13-16H2,1H3
InChIKeyFSJUIAHTBVXVAP-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.14
Rot. Bonds6

About 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine

3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine (PubChem CID 139662063) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine
PubChem CID139662063
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC Name3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine
SMILESCN1CCCC(COc2ccccc2CC(Cl)C2CCCCC2)C1
InChIInChI=1S/C21H32ClNO/c1-23-13-7-8-17(15-23)16-24-21-12-6-5-11-19(21)14-20(22)18-9-3-2-4-10-18/h5-6,11-12,17-18,20H,2-4,7-10,13-16H2,1H3
InChIKeyFSJUIAHTBVXVAP-UHFFFAOYSA-N
XLogP5.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine 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

1-(2-chloro-2-cyclopentylethyl)-2-methoxybenzene
CID 63017211
1-(2-chloro-2-cyclohexylethyl)-2-methylbenzene
CID 63542153
[1-chloro-2-(2-methylphenyl)ethyl]cycloheptane
CID 63543365
5-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075173
1-(4-cyclohexyl-3-methylbutyl)-2-(cyclopropylmethoxy)benzene
CID 160519985
2-[2-(cyclohexylmethoxy)phenyl]acetic acid
CID 11974933
[2-[(1-methylazetidin-3-yl)methoxy]phenyl]methanamine
CID 84674537
4-methoxy-3-[(1-methylpiperidin-3-yl)methoxy]aniline
CID 57021873
[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride
CID 22678452
8-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075706
2-[[2-(2-cyclohexylethyl)phenoxy]methyl]-4-methylmorpholine;hydrochloride
CID 139662067
1-(bromomethyl)-2-(cyclopentylmethoxy)benzene
CID 61343019

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine?
The IUPAC name of 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine (CID 139662063) is 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine.
What is the SMILES notation for 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine?
The canonical SMILES for 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine is CN1CCCC(COc2ccccc2CC(Cl)C2CCCCC2)C1.
What is the InChIKey of 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine?
The InChIKey is FSJUIAHTBVXVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-23-13-7-8-17(15-23)16-24-21-12-6-5-11-19(21)14-20(22)18-9-3-2-4-10-18/h5-6,11-12,17-18,20H,2-4,7-10,13-16H2,1H3.
What are the key properties of 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine?
3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine has a molecular weight of 349.95 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine is sourced from PubChem (CID 139662063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).