N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

C16H24BrFN2O — CID 62593610

IUPACN-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H24BrFN2O/c1-21-8-6-19-10-14-3-2-7-20(12-14)11-13-4-5-16(18)15(17)9-13/h4-5,9,14,19H,2-3,6-8,10-12H2,1H3
InChIKeyKQVZHNNKMVWJAN-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.04
Rot. Bonds7

About N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 62593610) has the molecular formula C16H24BrFN2O and a molecular weight of 359.28 g/mol. Its IUPAC name is N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
PubChem CID62593610
Molecular FormulaC16H24BrFN2O
Molecular Weight359.28 g/mol
Exact Mass358.11
IUPAC NameN-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H24BrFN2O/c1-21-8-6-19-10-14-3-2-7-20(12-14)11-13-4-5-16(18)15(17)9-13/h4-5,9,14,19H,2-3,6-8,10-12H2,1H3
InChIKeyKQVZHNNKMVWJAN-UHFFFAOYSA-N
XLogP3.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.04
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

N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591485
N-[[1-[(4-iodophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 65479448
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62592731
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 106864159
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591849
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (CID 62593610) is N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is KQVZHNNKMVWJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2O/c1-21-8-6-19-10-14-3-2-7-20(12-14)11-13-4-5-16(18)15(17)9-13/h4-5,9,14,19H,2-3,6-8,10-12H2,1H3.
What are the key properties of N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 359.28 g/mol, XLogP of 3.04, 7 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-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 62593610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).