(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine

C15H21BrN2O — CID 104921334

IUPAC(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
SMILESCOCC1=CCN(c2ccc([C@@H](C)N)cc2Br)CC1
InChIInChI=1S/C15H21BrN2O/c1-11(17)13-3-4-15(14(16)9-13)18-7-5-12(6-8-18)10-19-2/h3-5,9,11H,6-8,10,17H2,1-2H3/t11-/m1/s1
InChIKeyANTRHJNQNCUNLV-LLVKDONJSA-N
MW325.25 g/mol
LogP3.25
Rot. Bonds4

About (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine

(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine (PubChem CID 104921334) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
PubChem CID104921334
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
SMILESCOCC1=CCN(c2ccc([C@@H](C)N)cc2Br)CC1
InChIInChI=1S/C15H21BrN2O/c1-11(17)13-3-4-15(14(16)9-13)18-7-5-12(6-8-18)10-19-2/h3-5,9,11H,6-8,10,17H2,1-2H3/t11-/m1/s1
InChIKeyANTRHJNQNCUNLV-LLVKDONJSA-N
XLogP3.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 114410411
1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 114410367
1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine
CID 114410467
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 114383024
1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-ethylethanamine
CID 114410466
(1R)-1-[2-fluoro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104921351
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 114411424
(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 104921412
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine (CID 104921334) is (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine is COCC1=CCN(c2ccc([C@@H](C)N)cc2Br)CC1.
What is the InChIKey of (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine?
The InChIKey is ANTRHJNQNCUNLV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11(17)13-3-4-15(14(16)9-13)18-7-5-12(6-8-18)10-19-2/h3-5,9,11H,6-8,10,17H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine?
(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine has a molecular weight of 325.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 104921334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).