2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide

C22H22BrNO2 — CID 118675458

IUPAC2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide
SMILESCN(C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1)C(=O)CBr
InChIInChI=1S/C22H22BrNO2/c1-24(21(25)14-23)15-20(22(26)17-8-3-2-4-9-17)19-12-11-16-7-5-6-10-18(16)13-19/h2-13,20,22,26H,14-15H2,1H3/t20-,22-/m0/s1
InChIKeyQRFXTRXHCILMQB-UNMCSNQZSA-N
MW412.33 g/mol
LogP4.51
Rot. Bonds6

About 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide

2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide (PubChem CID 118675458) has the molecular formula C22H22BrNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide.

Molecular Properties

Compound Name2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide
PubChem CID118675458
Molecular FormulaC22H22BrNO2
Molecular Weight412.33 g/mol
Exact Mass411.08
IUPAC Name2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide
SMILESCN(C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1)C(=O)CBr
InChIInChI=1S/C22H22BrNO2/c1-24(21(25)14-23)15-20(22(26)17-8-3-2-4-9-17)19-12-11-16-7-5-6-10-18(16)13-19/h2-13,20,22,26H,14-15H2,1H3/t20-,22-/m0/s1
InChIKeyQRFXTRXHCILMQB-UNMCSNQZSA-N
XLogP4.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide 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

3-(dimethylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 22385898
(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 20631903
(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol;hydrochloride
CID 68765069
2,2,2-trifluoro-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]acetamide
CID 118675704
2-(dimethylamino)-1-naphthalen-2-ylethanol
CID 60981028
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-N-propan-2-ylacetamide
CID 125463943
2-methyl-3-[methyl(1-naphthalen-2-ylethyl)amino]propanoic acid
CID 65072356
(1S,2S)-1-naphthalen-2-yl-2-phenyl-2-sulfanylethanol
CID 10802720
tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate
CID 140861319
(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol
CID 88869712

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide?
The IUPAC name of 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide (CID 118675458) is 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide.
What is the SMILES notation for 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide?
The canonical SMILES for 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide is CN(C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1)C(=O)CBr.
What is the InChIKey of 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide?
The InChIKey is QRFXTRXHCILMQB-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H22BrNO2/c1-24(21(25)14-23)15-20(22(26)17-8-3-2-4-9-17)19-12-11-16-7-5-6-10-18(16)13-19/h2-13,20,22,26H,14-15H2,1H3/t20-,22-/m0/s1.
What are the key properties of 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide?
2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide has a molecular weight of 412.33 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]-N-methylacetamide is sourced from PubChem (CID 118675458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).