4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one

C18H28BrNO — CID 63567345

IUPAC4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
SMILESCC(C)CN(CCCC(=O)c1ccc(Br)cc1)CC(C)C
InChIInChI=1S/C18H28BrNO/c1-14(2)12-20(13-15(3)4)11-5-6-18(21)16-7-9-17(19)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyAFJXBNXNVWMBJX-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.03
Rot. Bonds9

About 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one

4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one (PubChem CID 63567345) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
PubChem CID63567345
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
SMILESCC(C)CN(CCCC(=O)c1ccc(Br)cc1)CC(C)C
InChIInChI=1S/C18H28BrNO/c1-14(2)12-20(13-15(3)4)11-5-6-18(21)16-7-9-17(19)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyAFJXBNXNVWMBJX-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-4-[ethyl(2-methylpropyl)amino]butan-1-one
CID 43793005
1-(4-bromophenyl)-4-[2-methylpropyl(propan-2-yl)amino]butan-1-one
CID 63565755
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
1-(4-bromophenyl)-4-[butyl(2-hydroxyethyl)amino]butan-1-one
CID 60689568
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
CID 106916620
1-(4-bromophenyl)-4-[methyl(pentan-3-yl)amino]butan-1-one
CID 43793128
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
1-(4-bromophenyl)-4-(N-methylanilino)butan-1-one
CID 43229292
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one (CID 63567345) is 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one is CC(C)CN(CCCC(=O)c1ccc(Br)cc1)CC(C)C.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one?
The InChIKey is AFJXBNXNVWMBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-14(2)12-20(13-15(3)4)11-5-6-18(21)16-7-9-17(19)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3.
What are the key properties of 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one?
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one has a molecular weight of 354.33 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 63567345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).