2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride

C12H17BrClNO — CID 86276459

IUPAC2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(C(=O)C(Br)CN(C)C)cc1.Cl
InChIInChI=1S/C12H16BrNO.ClH/c1-9-4-6-10(7-5-9)12(15)11(13)8-14(2)3;/h4-7,11H,8H2,1-3H3;1H
InChIKeyNBBHYZZMSAXMAM-UHFFFAOYSA-N
MW306.63 g/mol
LogP2.92
Rot. Bonds4

About 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride

2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride (PubChem CID 86276459) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
PubChem CID86276459
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(C(=O)C(Br)CN(C)C)cc1.Cl
InChIInChI=1S/C12H16BrNO.ClH/c1-9-4-6-10(7-5-9)12(15)11(13)8-14(2)3;/h4-7,11H,8H2,1-3H3;1H
InChIKeyNBBHYZZMSAXMAM-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride 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

2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1,3-diphenylpropan-1-one;hydrochloride
CID 18767264
(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
CID 124518637
2-[methyl(pentan-3-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 43796890
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
2-amino-1-(4-bromophenyl)-3-(dimethylamino)propan-1-one
CID 83693969
CID 70455298
CID 70455298
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82476146
2-[1-hydroxypropan-2-yl(methyl)amino]-1-(4-methylphenyl)propan-1-one
CID 104552670
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride (CID 86276459) is 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride is Cc1ccc(C(=O)C(Br)CN(C)C)cc1.Cl.
What is the InChIKey of 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is NBBHYZZMSAXMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO.ClH/c1-9-4-6-10(7-5-9)12(15)11(13)8-14(2)3;/h4-7,11H,8H2,1-3H3;1H.
What are the key properties of 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 306.63 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 86276459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).