2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol

C14H21BrN2O2 — CID 751750

IUPAC2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCCN(C)CC2)cc(Br)c1O
InChIInChI=1S/C14H21BrN2O2/c1-16-4-3-5-17(7-6-16)10-11-8-12(15)14(18)13(9-11)19-2/h8-9,18H,3-7,10H2,1-2H3
InChIKeyLNHOROVZEDFXHO-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.30
Rot. Bonds3

About 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol

2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol (PubChem CID 751750) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
PubChem CID751750
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCCN(C)CC2)cc(Br)c1O
InChIInChI=1S/C14H21BrN2O2/c1-16-4-3-5-17(7-6-16)10-11-8-12(15)14(18)13(9-11)19-2/h8-9,18H,3-7,10H2,1-2H3
InChIKeyLNHOROVZEDFXHO-UHFFFAOYSA-N
XLogP2.30
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol (CID 751750) is 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol is COc1cc(CN2CCCN(C)CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
The InChIKey is LNHOROVZEDFXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-16-4-3-5-17(7-6-16)10-11-8-12(15)14(18)13(9-11)19-2/h8-9,18H,3-7,10H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol?
2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol has a molecular weight of 329.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol is sourced from PubChem (CID 751750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).