1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine

C16H25ClN2O — CID 107393135

IUPAC1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCC(C)(OC)C2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-12(18-3)13-6-7-15(14(17)10-13)19-9-5-8-16(2,11-19)20-4/h6-7,10,12,18H,5,8-9,11H2,1-4H3
InChIKeySEJJCFOOSZAPOG-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.63
Rot. Bonds4

About 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine

1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine (PubChem CID 107393135) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine
PubChem CID107393135
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCC(C)(OC)C2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-12(18-3)13-6-7-15(14(17)10-13)19-9-5-8-16(2,11-19)20-4/h6-7,10,12,18H,5,8-9,11H2,1-4H3
InChIKeySEJJCFOOSZAPOG-UHFFFAOYSA-N
XLogP3.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine
CID 65280960
3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
CID 107390476
(1R)-1-[3-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393114
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292
4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66084332
(1S)-1-[4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393087
5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline
CID 107390537
1-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 62909682
2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid
CID 107393359
1-[2-chloro-4-[1-(methylamino)ethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196369
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
CID 65282858
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 62908297

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine (CID 107393135) is 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCCC(C)(OC)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
The InChIKey is SEJJCFOOSZAPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12(18-3)13-6-7-15(14(17)10-13)19-9-5-8-16(2,11-19)20-4/h6-7,10,12,18H,5,8-9,11H2,1-4H3.
What are the key properties of 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine has a molecular weight of 296.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 107393135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).