(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one

C15H22BrNO2 — CID 59670956

IUPAC(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one
SMILESCC(C)C(=O)[C@H](CCNCCO)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO2/c1-11(2)15(19)14(7-8-17-9-10-18)12-3-5-13(16)6-4-12/h3-6,11,14,17-18H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyBYXWCJXPAHRFNJ-CQSZACIVSA-N
MW328.25 g/mol
LogP2.73
Rot. Bonds8

About (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one

(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one (PubChem CID 59670956) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one
PubChem CID59670956
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one
SMILESCC(C)C(=O)[C@H](CCNCCO)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO2/c1-11(2)15(19)14(7-8-17-9-10-18)12-3-5-13(16)6-4-12/h3-6,11,14,17-18H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyBYXWCJXPAHRFNJ-CQSZACIVSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-bromophenyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one
CID 59670771
(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671117
2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide
CID 77427142
(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one
CID 159147843
(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide
CID 158273464
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284
2-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
CID 110316878
3-(4-bromophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)butanamide
CID 103820505
2-(4-bromophenoxy)-N-(2-hydroxyethyl)-3-methylbutanamide
CID 78893181
2-(4-bromophenyl)-2-(2-hydroxyethylamino)acetamide
CID 54857240
2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol
CID 143010727
N-(4-bromophenyl)-3-(3-methylbutylamino)propanamide
CID 109032040

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one?
The IUPAC name of (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one (CID 59670956) is (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one?
The canonical SMILES for (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one is CC(C)C(=O)[C@H](CCNCCO)c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one?
The InChIKey is BYXWCJXPAHRFNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)15(19)14(7-8-17-9-10-18)12-3-5-13(16)6-4-12/h3-6,11,14,17-18H,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one?
(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one has a molecular weight of 328.25 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one is sourced from PubChem (CID 59670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).