1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one

C14H21BrN2O — CID 63700510

IUPAC1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
SMILESCN(C)CCN(C)CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-16(2)9-10-17(3)8-7-14(18)12-5-4-6-13(15)11-12/h4-6,11H,7-10H2,1-3H3
InChIKeyUGVJOHHMCIRRBV-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.52
Rot. Bonds7

About 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one

1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one (PubChem CID 63700510) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
PubChem CID63700510
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
SMILESCN(C)CCN(C)CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-16(2)9-10-17(3)8-7-14(18)12-5-4-6-13(15)11-12/h4-6,11H,7-10H2,1-3H3
InChIKeyUGVJOHHMCIRRBV-UHFFFAOYSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-1-[3-[3-(dimethylamino)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 53349627
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3-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
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1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
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3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
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1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one
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2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one (CID 63700510) is 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one is CN(C)CCN(C)CCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one?
The InChIKey is UGVJOHHMCIRRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16(2)9-10-17(3)8-7-14(18)12-5-4-6-13(15)11-12/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one?
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one has a molecular weight of 313.24 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one is sourced from PubChem (CID 63700510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).