1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol

C14H21BrN2O — CID 114060688

IUPAC1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol
SMILESCCNCc1ccc(N2CCC(O)CC2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-2-16-10-11-3-4-12(9-14(11)15)17-7-5-13(18)6-8-17/h3-4,9,13,16,18H,2,5-8,10H2,1H3
InChIKeyXZPOLBVVCJYUJF-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.52
Rot. Bonds4

About 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol

1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol (PubChem CID 114060688) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol
PubChem CID114060688
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol
SMILESCCNCc1ccc(N2CCC(O)CC2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-2-16-10-11-3-4-12(9-14(11)15)17-7-5-13(18)6-8-17/h3-4,9,13,16,18H,2,5-8,10H2,1H3
InChIKeyXZPOLBVVCJYUJF-UHFFFAOYSA-N
XLogP2.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 107274657
1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 114060813
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 63059803
1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
1-(3-bromo-4-ethylphenyl)pyrrolidine
CID 84708206
N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 114060887
1-[2-(ethylaminomethyl)-4-methylphenyl]pyrrolidin-3-ol
CID 114055065
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine
CID 115560663

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol (CID 114060688) is 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol is CCNCc1ccc(N2CCC(O)CC2)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol?
The InChIKey is XZPOLBVVCJYUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-16-10-11-3-4-12(9-14(11)15)17-7-5-13(18)6-8-17/h3-4,9,13,16,18H,2,5-8,10H2,1H3.
What are the key properties of 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol?
1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol has a molecular weight of 313.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 114060688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).