1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine

C17H27BrN2O — CID 62909723

IUPAC1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCC(OCC)CC2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-19-13(3)14-6-7-17(16(18)12-14)20-10-8-15(9-11-20)21-5-2/h6-7,12-13,15,19H,4-5,8-11H2,1-3H3
InChIKeyUMQYEPAFJKZQIC-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.12
Rot. Bonds6

About 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine

1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine (PubChem CID 62909723) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
PubChem CID62909723
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCC(OCC)CC2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-19-13(3)14-6-7-17(16(18)12-14)20-10-8-15(9-11-20)21-5-2/h6-7,12-13,15,19H,4-5,8-11H2,1-3H3
InChIKeyUMQYEPAFJKZQIC-UHFFFAOYSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.12
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-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 62908315
1-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958895
1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958984
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine
CID 82795170
4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one
CID 64693647
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 102959023
(1S)-1-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]ethanamine
CID 78934855
1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965448
1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164194

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine (CID 62909723) is 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(N2CCC(OCC)CC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is UMQYEPAFJKZQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-4-19-13(3)14-6-7-17(16(18)12-14)20-10-8-15(9-11-20)21-5-2/h6-7,12-13,15,19H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine?
1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 355.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 62909723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).