(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one

C18H26BrNO — CID 66767484

IUPAC(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one
SMILESCC(=O)[C@H](CNC1CCCC(C)(C)C1)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO/c1-13(21)17(14-6-8-15(19)9-7-14)12-20-16-5-4-10-18(2,3)11-16/h6-9,16-17,20H,4-5,10-12H2,1-3H3/t16?,17-/m0/s1
InChIKeyWHDXCJJRJHVCPA-DJNXLDHESA-N
MW352.32 g/mol
LogP4.68
Rot. Bonds5

About (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one

(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one (PubChem CID 66767484) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one
PubChem CID66767484
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one
SMILESCC(=O)[C@H](CNC1CCCC(C)(C)C1)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO/c1-13(21)17(14-6-8-15(19)9-7-14)12-20-16-5-4-10-18(2,3)11-16/h6-9,16-17,20H,4-5,10-12H2,1-3H3/t16?,17-/m0/s1
InChIKeyWHDXCJJRJHVCPA-DJNXLDHESA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one?
The IUPAC name of (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one (CID 66767484) is (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one?
The canonical SMILES for (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one is CC(=O)[C@H](CNC1CCCC(C)(C)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one?
The InChIKey is WHDXCJJRJHVCPA-DJNXLDHESA-N. The full InChI is InChI=1S/C18H26BrNO/c1-13(21)17(14-6-8-15(19)9-7-14)12-20-16-5-4-10-18(2,3)11-16/h6-9,16-17,20H,4-5,10-12H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one?
(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one has a molecular weight of 352.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one is sourced from PubChem (CID 66767484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).