1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine

C15H23BrN2 — CID 82972089

IUPAC1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1N1CCC(C)CC1
InChIInChI=1S/C15H23BrN2/c1-11-6-8-18(9-7-11)15-10-13(16)4-5-14(15)12(2)17-3/h4-5,10-12,17H,6-9H2,1-3H3
InChIKeyCCELTEBKTPNMKK-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.97
Rot. Bonds3

About 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine

1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine (PubChem CID 82972089) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine
PubChem CID82972089
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1N1CCC(C)CC1
InChIInChI=1S/C15H23BrN2/c1-11-6-8-18(9-7-11)15-10-13(16)4-5-14(15)12(2)17-3/h4-5,10-12,17H,6-9H2,1-3H3
InChIKeyCCELTEBKTPNMKK-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine (CID 82972089) is 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1N1CCC(C)CC1.
What is the InChIKey of 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
The InChIKey is CCELTEBKTPNMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-11-6-8-18(9-7-11)15-10-13(16)4-5-14(15)12(2)17-3/h4-5,10-12,17H,6-9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine?
1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-methylpiperidin-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82972089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).