N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine

C17H27BrN2O — CID 102959023

IUPACN-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC(OC)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-9-19-13(2)14-7-8-17(16(18)11-14)20-10-5-6-15(12-20)21-3/h7-8,11,13,15,19H,4-6,9-10,12H2,1-3H3
InChIKeyFKNSFJFTKDAMLQ-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.12
Rot. Bonds6

About N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 102959023) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID102959023
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC(OC)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-9-19-13(2)14-7-8-17(16(18)11-14)20-10-5-6-15(12-20)21-3/h7-8,11,13,15,19H,4-6,9-10,12H2,1-3H3
InChIKeyFKNSFJFTKDAMLQ-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

N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984
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
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 103534460
1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958984
N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 43284028
1-[3-bromo-4-(3-propoxypiperidin-1-yl)phenyl]ethanol
CID 62910076
N-[1-[5-(3-methoxypiperidin-1-yl)-2-pyridinyl]ethyl]propan-1-amine
CID 102959079
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518
N-ethyl-1-[2-(3-methoxypiperidin-1-yl)-4-pyridinyl]ethanamine
CID 102959126

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine (CID 102959023) is N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CCCC(OC)C2)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is FKNSFJFTKDAMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-4-9-19-13(2)14-7-8-17(16(18)11-14)20-10-5-6-15(12-20)21-3/h7-8,11,13,15,19H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine 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 N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 102959023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).