2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol

C16H18BrNO — CID 81375588

IUPAC2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1ccccc1[C@H](C)NCc1ccc(O)c(Br)c1
InChIInChI=1S/C16H18BrNO/c1-11-5-3-4-6-14(11)12(2)18-10-13-7-8-16(19)15(17)9-13/h3-9,12,18-19H,10H2,1-2H3/t12-/m0/s1
InChIKeyYLBOWMFZCYQUEM-LBPRGKRZSA-N
MW320.23 g/mol
LogP4.31
Rot. Bonds4

About 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol

2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol (PubChem CID 81375588) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
PubChem CID81375588
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1ccccc1[C@H](C)NCc1ccc(O)c(Br)c1
InChIInChI=1S/C16H18BrNO/c1-11-5-3-4-6-14(11)12(2)18-10-13-7-8-16(19)15(17)9-13/h3-9,12,18-19H,10H2,1-2H3/t12-/m0/s1
InChIKeyYLBOWMFZCYQUEM-LBPRGKRZSA-N
XLogP4.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]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

(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104865448
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
2-bromo-4-[[1-(2-fluorophenyl)ethylamino]methyl]phenol
CID 55025832
2-bromo-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 81351567
2-methoxy-4-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43181528
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28652647
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
CID 104865453
(1R)-1-(2-methylphenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81353811
4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953068
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol (CID 81375588) is 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol is Cc1ccccc1[C@H](C)NCc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol?
The InChIKey is YLBOWMFZCYQUEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-5-3-4-6-14(11)12(2)18-10-13-7-8-16(19)15(17)9-13/h3-9,12,18-19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol?
2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol has a molecular weight of 320.23 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 81375588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).