2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline

C14H21BrN2O — CID 114048479

IUPAC2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
SMILESCCOC1CCN(Cc2cccc(N)c2Br)CC1
InChIInChI=1S/C14H21BrN2O/c1-2-18-12-6-8-17(9-7-12)10-11-4-3-5-13(16)14(11)15/h3-5,12H,2,6-10,16H2,1H3
InChIKeyZSBAOCYISLTDJH-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.03
Rot. Bonds4

About 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline

2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline (PubChem CID 114048479) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
PubChem CID114048479
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
SMILESCCOC1CCN(Cc2cccc(N)c2Br)CC1
InChIInChI=1S/C14H21BrN2O/c1-2-18-12-6-8-17(9-7-12)10-11-4-3-5-13(16)14(11)15/h3-5,12H,2,6-10,16H2,1H3
InChIKeyZSBAOCYISLTDJH-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(4-ethoxypiperidin-1-yl)methyl]phenol
CID 112553476
N-[[2-[(4-ethoxypiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62427121
2-[(4-ethoxypiperidin-1-yl)methyl]-4-methoxyaniline
CID 115413849
2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 114048541
2-[3-(4-ethoxypiperidin-1-yl)propyl]aniline
CID 107274331
N-[[2-[(4-ethoxypiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62427122
[3-[(4-ethoxypiperidin-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62470788
2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
CID 114048533
2-chloro-5-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 61219359
2-[1-[(2-amino-6-bromophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696390
1-(2-aminophenyl)-2-(4-ethoxypiperidin-1-yl)ethanol
CID 62264585
2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline
CID 114048507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline (CID 114048479) is 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline is CCOC1CCN(Cc2cccc(N)c2Br)CC1.
What is the InChIKey of 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline?
The InChIKey is ZSBAOCYISLTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-18-12-6-8-17(9-7-12)10-11-4-3-5-13(16)14(11)15/h3-5,12H,2,6-10,16H2,1H3.
What are the key properties of 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline?
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline has a molecular weight of 313.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 114048479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).