1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine

C15H23BrN2 — CID 114062756

IUPAC1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine
SMILESCCC1CCN(c2ccc(CNC)cc2Br)CC1
InChIInChI=1S/C15H23BrN2/c1-3-12-6-8-18(9-7-12)15-5-4-13(11-17-2)10-14(15)16/h4-5,10,12,17H,3,6-9,11H2,1-2H3
InChIKeyURQJOLBEAIKJCK-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.79
Rot. Bonds4

About 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine

1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine (PubChem CID 114062756) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine
PubChem CID114062756
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine
SMILESCCC1CCN(c2ccc(CNC)cc2Br)CC1
InChIInChI=1S/C15H23BrN2/c1-3-12-6-8-18(9-7-12)15-5-4-13(11-17-2)10-14(15)16/h4-5,10,12,17H,3,6-9,11H2,1-2H3
InChIKeyURQJOLBEAIKJCK-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.79
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-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
CID 114062528
3-bromo-4-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799600
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
1-[5-chloro-2-(4-ethylazepan-1-yl)phenyl]-N-methylmethanamine
CID 114851678
1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
CID 81151438
2-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 117455100
N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 114062690
1-[3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107453627
N-[[4-(4-ethylpiperidin-1-yl)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63060255
1-[5-bromo-2-(bromomethyl)phenyl]-4-ethylpiperidine
CID 107081123
N-[[3-methyl-4-(4-propylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 63552895
1-[2-(3-ethylpyrrolidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 113418178

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine (CID 114062756) is 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine is CCC1CCN(c2ccc(CNC)cc2Br)CC1.
What is the InChIKey of 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine?
The InChIKey is URQJOLBEAIKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-12-6-8-18(9-7-12)15-5-4-13(11-17-2)10-14(15)16/h4-5,10,12,17H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine?
1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114062756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).