3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide

C16H24BrNO2 — CID 96570209

IUPAC3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
SMILESCc1cc(CCC(=O)NC[C@H](C)C[C@H](C)O)ccc1Br
InChIInChI=1S/C16H24BrNO2/c1-11(8-13(3)19)10-18-16(20)7-5-14-4-6-15(17)12(2)9-14/h4,6,9,11,13,19H,5,7-8,10H2,1-3H3,(H,18,20)/t11-,13+/m1/s1
InChIKeyAXXUOPCGRRHEOZ-YPMHNXCESA-N
MW342.28 g/mol
LogP3.21
Rot. Bonds7

About 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide

3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide (PubChem CID 96570209) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
PubChem CID96570209
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
SMILESCc1cc(CCC(=O)NC[C@H](C)C[C@H](C)O)ccc1Br
InChIInChI=1S/C16H24BrNO2/c1-11(8-13(3)19)10-18-16(20)7-5-14-4-6-15(17)12(2)9-14/h4,6,9,11,13,19H,5,7-8,10H2,1-3H3,(H,18,20)/t11-,13+/m1/s1
InChIKeyAXXUOPCGRRHEOZ-YPMHNXCESA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447050
3-(4-bromo-3-methylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119501581
4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
CID 167842148
N-(1-amino-4-methylpentan-2-yl)-3-(4-bromo-3-methylphenyl)propanamide
CID 119586699
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
N-[(2R)-2-hydroxypropyl]-3-(4-methylphenyl)propanamide
CID 83032441
4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
CID 111447209
5-[1-(4-bromo-3-methylphenyl)ethylamino]-4-methylpentan-2-ol
CID 110010765
3-(2,4-dichlorophenyl)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447770
3-(4-bromo-3-methylphenyl)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111912095
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159
N-(4-hydroxy-2-methylpentyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 111447952

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide (CID 96570209) is 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide is Cc1cc(CCC(=O)NC[C@H](C)C[C@H](C)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide?
The InChIKey is AXXUOPCGRRHEOZ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11(8-13(3)19)10-18-16(20)7-5-14-4-6-15(17)12(2)9-14/h4,6,9,11,13,19H,5,7-8,10H2,1-3H3,(H,18,20)/t11-,13+/m1/s1.
What are the key properties of 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide?
3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide has a molecular weight of 342.28 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide is sourced from PubChem (CID 96570209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).