1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride

C18H20BrClNO- — CID 57388918

IUPAC1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
SMILESCN(C)CCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1.[Cl-]
InChIInChI=1S/C18H20BrNO.ClH/c1-20(2)13-3-4-18(21)16-7-5-14(6-8-16)15-9-11-17(19)12-10-15;/h5-12H,3-4,13H2,1-2H3;1H/p-1
InChIKeyDEGSDBYPFWXKQA-UHFFFAOYSA-M
MW381.72 g/mol
LogP1.64
Rot. Bonds6

About 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride

1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride (PubChem CID 57388918) has the molecular formula C18H20BrClNO- and a molecular weight of 381.72 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
PubChem CID57388918
Molecular FormulaC18H20BrClNO-
Molecular Weight381.72 g/mol
Exact Mass380.04
IUPAC Name1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
SMILESCN(C)CCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1.[Cl-]
InChIInChI=1S/C18H20BrNO.ClH/c1-20(2)13-3-4-18(21)16-7-5-14(6-8-16)15-9-11-17(19)12-10-15;/h5-12H,3-4,13H2,1-2H3;1H/p-1
InChIKeyDEGSDBYPFWXKQA-UHFFFAOYSA-M
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
1-[4-(4-bromophenyl)phenyl]-3-(dimethylamino)propan-1-one;1-[4-(4-bromophenyl)phenyl]ethanone;N-methylmethanamine
CID 162072380
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
1-(4-bromophenyl)-4-[methyl(pentan-3-yl)amino]butan-1-one
CID 43793128
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
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-bromophenyl)-4-[butyl(2-hydroxyethyl)amino]butan-1-one
CID 60689568
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
CID 106916620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride (CID 57388918) is 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride is CN(C)CCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1.[Cl-].
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride?
The InChIKey is DEGSDBYPFWXKQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20BrNO.ClH/c1-20(2)13-3-4-18(21)16-7-5-14(6-8-16)15-9-11-17(19)12-10-15;/h5-12H,3-4,13H2,1-2H3;1H/p-1.
What are the key properties of 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride?
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride has a molecular weight of 381.72 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride is sourced from PubChem (CID 57388918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).