4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol

C14H20BrNO — CID 80691743

IUPAC4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCCC(CCBr)C2)cc1
InChIInChI=1S/C14H20BrNO/c15-8-7-12-2-1-9-16(10-12)11-13-3-5-14(17)6-4-13/h3-6,12,17H,1-2,7-11H2
InChIKeyMLWGKKNSKNWCPX-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.39
Rot. Bonds4

About 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol

4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol (PubChem CID 80691743) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
PubChem CID80691743
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCCC(CCBr)C2)cc1
InChIInChI=1S/C14H20BrNO/c15-8-7-12-2-1-9-16(10-12)11-13-3-5-14(17)6-4-13/h3-6,12,17H,1-2,7-11H2
InChIKeyMLWGKKNSKNWCPX-UHFFFAOYSA-N
XLogP3.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 80690764
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728185
2-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]ethanol
CID 62355946
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
CID 82973359
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080885
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
CID 95435667
N-[[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 45190230

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol (CID 80691743) is 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol is Oc1ccc(CN2CCCC(CCBr)C2)cc1.
What is the InChIKey of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol?
The InChIKey is MLWGKKNSKNWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c15-8-7-12-2-1-9-16(10-12)11-13-3-5-14(17)6-4-13/h3-6,12,17H,1-2,7-11H2.
What are the key properties of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol?
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 80691743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).