[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride

C12H17BrClNO — CID 139082701

IUPAC[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
SMILESCC(C)[NH2+]CCC(=O)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C12H16BrNO.ClH/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10;/h3-6,9,14H,7-8H2,1-2H3;1H
InChIKeyBABUIHOBLNEEOM-UHFFFAOYSA-N
MW306.63 g/mol
LogP-1.00
Rot. Bonds5

About [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride

[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride (PubChem CID 139082701) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
PubChem CID139082701
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
SMILESCC(C)[NH2+]CCC(=O)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C12H16BrNO.ClH/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10;/h3-6,9,14H,7-8H2,1-2H3;1H
InChIKeyBABUIHOBLNEEOM-UHFFFAOYSA-N
XLogP-1.00
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride
CID 139084674
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
1-(4-bromophenyl)-4-[2-methylpropyl(propan-2-yl)amino]butan-1-one
CID 63565755
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
5-(4-bromophenyl)-N-methyl-5-oxo-N-(1-pyridin-4-ylethyl)pentanamide
CID 119035965
5-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)-5-oxopentanamide
CID 110428172
5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
The IUPAC name of [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride (CID 139082701) is [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride.
What is the SMILES notation for [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
The canonical SMILES for [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride is CC(C)[NH2+]CCC(=O)c1ccc(Br)cc1.[Cl-].
What is the InChIKey of [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
The InChIKey is BABUIHOBLNEEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO.ClH/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10;/h3-6,9,14H,7-8H2,1-2H3;1H.
What are the key properties of [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride?
[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride has a molecular weight of 306.63 g/mol, XLogP of -1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride is sourced from PubChem (CID 139082701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).