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

C14H20BrNO2 — CID 82701584

IUPAC3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(OCCBr)CC2)c1
InChIInChI=1S/C14H20BrNO2/c15-6-9-18-14-4-7-16(8-5-14)11-12-2-1-3-13(17)10-12/h1-3,10,14,17H,4-9,11H2
InChIKeyDUHHQBYSXMPNTP-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.77
Rot. Bonds5

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

3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol (PubChem CID 82701584) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol
PubChem CID82701584
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(OCCBr)CC2)c1
InChIInChI=1S/C14H20BrNO2/c15-6-9-18-14-4-7-16(8-5-14)11-12-2-1-3-13(17)10-12/h1-3,10,14,17H,4-9,11H2
InChIKeyDUHHQBYSXMPNTP-UHFFFAOYSA-N
XLogP2.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
CID 82691842
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382
3-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 82986062
3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]oxyethanamine
CID 82692849
2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine
CID 82691618
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
CID 114800587
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
3-[(4-isoquinolin-6-yloxypiperidin-1-yl)methyl]phenol
CID 143380555

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol (CID 82701584) is 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol is Oc1cccc(CN2CCC(OCCBr)CC2)c1.
What is the InChIKey of 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol?
The InChIKey is DUHHQBYSXMPNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-6-9-18-14-4-7-16(8-5-14)11-12-2-1-3-13(17)10-12/h1-3,10,14,17H,4-9,11H2.
What are the key properties of 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol?
3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol has a molecular weight of 314.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 82701584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).