(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one

C15H22BrNO — CID 59671117

IUPAC(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO/c1-10(2)15(18)14(9-17-11(3)4)12-5-7-13(16)8-6-12/h5-8,10-11,14,17H,9H2,1-4H3/t14-/m1/s1
InChIKeyNZZYLOJSRVNGRD-CQSZACIVSA-N
MW312.25 g/mol
LogP3.76
Rot. Bonds6

About (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one

(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one (PubChem CID 59671117) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
PubChem CID59671117
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO/c1-10(2)15(18)14(9-17-11(3)4)12-5-7-13(16)8-6-12/h5-8,10-11,14,17H,9H2,1-4H3/t14-/m1/s1
InChIKeyNZZYLOJSRVNGRD-CQSZACIVSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458206
(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one
CID 59670956
(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670713
2-(4-fluorophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458351
2-(4-chlorophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458215
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
N-[2-(4-bromophenyl)-2-cyclopropylethyl]propan-2-amine
CID 104819466
3-(2-bromophenyl)-2-(4-bromophenyl)-N-propan-2-ylpropan-1-amine
CID 79430471
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one (CID 59671117) is (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one is CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is NZZYLOJSRVNGRD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(2)15(18)14(9-17-11(3)4)12-5-7-13(16)8-6-12/h5-8,10-11,14,17H,9H2,1-4H3/t14-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 312.25 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 59671117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).