1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine

C17H27ClN2 — CID 63533117

IUPAC1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CC(C)CC(C)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2/c1-5-19-14(4)15-6-7-17(16(18)9-15)20-10-12(2)8-13(3)11-20/h6-7,9,12-14,19H,5,8,10-11H2,1-4H3
InChIKeyNEEJQPGMXCMBGZ-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine (PubChem CID 63533117) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine
PubChem CID63533117
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CC(C)CC(C)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2/c1-5-19-14(4)15-6-7-17(16(18)9-15)20-10-12(2)8-13(3)11-20/h6-7,9,12-14,19H,5,8,10-11H2,1-4H3
InChIKeyNEEJQPGMXCMBGZ-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106670009
1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 62907806
1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958837
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-N-ethylethanamine
CID 104959064
1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine
CID 81152361
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
1-[3-chloro-4-(4-methylcyclohexyl)oxyphenyl]-N-ethylethanamine
CID 63531958
1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
CID 79188821

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine (CID 63533117) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(N2CC(C)CC(C)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is NEEJQPGMXCMBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-5-19-14(4)15-6-7-17(16(18)9-15)20-10-12(2)8-13(3)11-20/h6-7,9,12-14,19H,5,8,10-11H2,1-4H3.
What are the key properties of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine?
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 294.87 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 63533117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).