4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol

C14H20BrNO2 — CID 2845801

IUPAC4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCOc1cc(Br)cc(CN2CCCC(C)C2)c1O
InChIInChI=1S/C14H20BrNO2/c1-10-4-3-5-16(8-10)9-11-6-12(15)7-13(18-2)14(11)17/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyNQRRMUBHDRADAP-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.40
Rot. Bonds3

About 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol

4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol (PubChem CID 2845801) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol
PubChem CID2845801
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCOc1cc(Br)cc(CN2CCCC(C)C2)c1O
InChIInChI=1S/C14H20BrNO2/c1-10-4-3-5-16(8-10)9-11-6-12(15)7-13(18-2)14(11)17/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyNQRRMUBHDRADAP-UHFFFAOYSA-N
XLogP3.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol (CID 2845801) is 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol is COc1cc(Br)cc(CN2CCCC(C)C2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The InChIKey is NQRRMUBHDRADAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-4-3-5-16(8-10)9-11-6-12(15)7-13(18-2)14(11)17/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol?
4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol has a molecular weight of 314.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(3-methylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 2845801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).