2-bromo-4-[(2-methylpentylamino)methyl]phenol

C13H20BrNO — CID 115908134

IUPAC2-bromo-4-[(2-methylpentylamino)methyl]phenol
SMILESCCCC(C)CNCc1ccc(O)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-3-4-10(2)8-15-9-11-5-6-13(16)12(14)7-11/h5-7,10,15-16H,3-4,8-9H2,1-2H3
InChIKeyQWEZZTZVANOKTP-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.68
Rot. Bonds6

About 2-bromo-4-[(2-methylpentylamino)methyl]phenol

2-bromo-4-[(2-methylpentylamino)methyl]phenol (PubChem CID 115908134) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-bromo-4-[(2-methylpentylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(2-methylpentylamino)methyl]phenol
PubChem CID115908134
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-bromo-4-[(2-methylpentylamino)methyl]phenol
SMILESCCCC(C)CNCc1ccc(O)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-3-4-10(2)8-15-9-11-5-6-13(16)12(14)7-11/h5-7,10,15-16H,3-4,8-9H2,1-2H3
InChIKeyQWEZZTZVANOKTP-UHFFFAOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-[(2-methylpentylamino)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

Related Compounds

2-bromo-4-[[2-(2-hydroxyethyl)pentylamino]methyl]phenol
CID 114145275
3-[(2-methylpentylamino)methyl]phenol
CID 115905193
4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
CID 66090122
2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol
CID 114264659
2-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 43110036
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
2-bromo-4-[(3-phenylbutylamino)methyl]phenol
CID 63052634
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 103581768
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
2-bromo-4-[(2-ethoxyethylamino)methyl]phenol
CID 60956459

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-methylpentylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(2-methylpentylamino)methyl]phenol (CID 115908134) is 2-bromo-4-[(2-methylpentylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(2-methylpentylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(2-methylpentylamino)methyl]phenol is CCCC(C)CNCc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-methylpentylamino)methyl]phenol?
The InChIKey is QWEZZTZVANOKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-4-10(2)8-15-9-11-5-6-13(16)12(14)7-11/h5-7,10,15-16H,3-4,8-9H2,1-2H3.
What are the key properties of 2-bromo-4-[(2-methylpentylamino)methyl]phenol?
2-bromo-4-[(2-methylpentylamino)methyl]phenol has a molecular weight of 286.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-methylpentylamino)methyl]phenol is sourced from PubChem (CID 115908134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).