N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine

C16H25BrN2O — CID 43373114

IUPACN-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCC(OC)CC1
InChIInChI=1S/C16H25BrN2O/c1-3-8-18-12-13-4-5-14(17)11-16(13)19-9-6-15(20-2)7-10-19/h4-5,11,15,18H,3,6-10,12H2,1-2H3
InChIKeyCCARZULZPAZQJR-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.56
Rot. Bonds6

About N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 43373114) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID43373114
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCC(OC)CC1
InChIInChI=1S/C16H25BrN2O/c1-3-8-18-12-13-4-5-14(17)11-16(13)19-9-6-15(20-2)7-10-19/h4-5,11,15,18H,3,6-10,12H2,1-2H3
InChIKeyCCARZULZPAZQJR-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
2-[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]ethanamine
CID 63782212
N-[[4-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 103535831
1-[4-bromo-2-(4-ethoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 61215787
N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine
CID 63972340
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
N-[[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851547
N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 63551604
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072055
N-[[2-(3-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 102961556

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine (CID 43373114) is N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1N1CCC(OC)CC1.
What is the InChIKey of N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is CCARZULZPAZQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-8-18-12-13-4-5-14(17)11-16(13)19-9-6-15(20-2)7-10-19/h4-5,11,15,18H,3,6-10,12H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 341.29 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43373114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).