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

C14H21BrN2O — CID 82795170

IUPAC[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine
SMILESCCOC1CCN(c2ccc(CN)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O/c1-2-18-12-5-7-17(8-6-12)14-4-3-11(10-16)9-13(14)15/h3-4,9,12H,2,5-8,10,16H2,1H3
InChIKeyLAIWGPPUIIAAOB-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.91
Rot. Bonds4

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

[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine (PubChem CID 82795170) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine
PubChem CID82795170
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine
SMILESCCOC1CCN(c2ccc(CN)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O/c1-2-18-12-5-7-17(8-6-12)14-4-3-11(10-16)9-13(14)15/h3-4,9,12H,2,5-8,10,16H2,1H3
InChIKeyLAIWGPPUIIAAOB-UHFFFAOYSA-N
XLogP2.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909723
[2-(4-ethoxypiperidin-1-yl)-5-fluorophenyl]methanamine
CID 61216671
[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methanamine
CID 55135292
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-bromophenyl]methanamine
CID 82794484
2-(4-ethoxypiperidin-1-yl)-5-fluoroaniline
CID 61220325
2-(4-ethoxypiperidin-1-yl)-4,5-dimethylaniline
CID 114281233
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 81147565
N-[[4-(4-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62121726
[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688915
(1S)-1-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]ethanamine
CID 78934855
1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
CID 114062528
[3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102742901

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine (CID 82795170) is [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine is CCOC1CCN(c2ccc(CN)cc2Br)CC1.
What is the InChIKey of [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine?
The InChIKey is LAIWGPPUIIAAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-18-12-5-7-17(8-6-12)14-4-3-11(10-16)9-13(14)15/h3-4,9,12H,2,5-8,10,16H2,1H3.
What are the key properties of [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine?
[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine has a molecular weight of 313.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine is sourced from PubChem (CID 82795170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).