2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide

C17H18BrNO2 — CID 124572255

IUPAC2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC[C@@H](CO)c2ccccc2)c1Br
InChIInChI=1S/C17H18BrNO2/c1-12-6-5-9-15(16(12)18)17(21)19-10-14(11-20)13-7-3-2-4-8-13/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyBIXRJHLEHWHRTJ-AWEZNQCLSA-N
MW348.24 g/mol
LogP3.26
Rot. Bonds5

About 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide

2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide (PubChem CID 124572255) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide
PubChem CID124572255
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC[C@@H](CO)c2ccccc2)c1Br
InChIInChI=1S/C17H18BrNO2/c1-12-6-5-9-15(16(12)18)17(21)19-10-14(11-20)13-7-3-2-4-8-13/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyBIXRJHLEHWHRTJ-AWEZNQCLSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
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2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
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2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
CID 107984077
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
N-(2-bromo-2-phenylethyl)-2-methylbenzamide
CID 114308218
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
CID 107983971
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
2-bromo-N-[2-(dimethylamino)-4-methylpentyl]-3-methylbenzamide
CID 103854605

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide (CID 124572255) is 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide is Cc1cccc(C(=O)NC[C@@H](CO)c2ccccc2)c1Br.
What is the InChIKey of 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide?
The InChIKey is BIXRJHLEHWHRTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-6-5-9-15(16(12)18)17(21)19-10-14(11-20)13-7-3-2-4-8-13/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide?
2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide is sourced from PubChem (CID 124572255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).