2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol

C16H18BrNO — CID 81381845

IUPAC2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1ccccc1O
InChIInChI=1S/C16H18BrNO/c1-11(13-6-5-7-14(17)10-13)18-12(2)15-8-3-4-9-16(15)19/h3-12,18-19H,1-2H3/t11-,12?/m0/s1
InChIKeyWBGHQFZYFKSHDD-PXYINDEMSA-N
MW320.23 g/mol
LogP4.57
Rot. Bonds4

About 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol

2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol (PubChem CID 81381845) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol
PubChem CID81381845
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1ccccc1O
InChIInChI=1S/C16H18BrNO/c1-11(13-6-5-7-14(17)10-13)18-12(2)15-8-3-4-9-16(15)19/h3-12,18-19H,1-2H3/t11-,12?/m0/s1
InChIKeyWBGHQFZYFKSHDD-PXYINDEMSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]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

1-(3-bromophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 43203219
(1S)-1-(3-bromophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81382647
(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
CID 81381049
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
(1S)-1-(3-bromophenyl)-N-[1-(2-ethoxyphenyl)ethyl]ethanamine
CID 81381142
(1R)-1-(3-bromophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81381241
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-bromophenyl)ethanamine
CID 82963517
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4-dimethylpentan-3-amine
CID 112743237
1-(3-bromophenyl)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]ethanamine
CID 43673332
1-(3-bromophenyl)-N-[1-(2,5-difluorophenyl)ethyl]ethanamine
CID 43673266

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol?
The IUPAC name of 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol (CID 81381845) is 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol.
What is the SMILES notation for 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol?
The canonical SMILES for 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol is CC(N[C@@H](C)c1cccc(Br)c1)c1ccccc1O.
What is the InChIKey of 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol?
The InChIKey is WBGHQFZYFKSHDD-PXYINDEMSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11(13-6-5-7-14(17)10-13)18-12(2)15-8-3-4-9-16(15)19/h3-12,18-19H,1-2H3/t11-,12?/m0/s1.
What are the key properties of 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol?
2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol has a molecular weight of 320.23 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol is sourced from PubChem (CID 81381845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).