1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one

C14H17BrO — CID 21410150

IUPAC1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one
SMILESCC1(CCCBr)C(=O)CCc2ccccc21
InChIInChI=1S/C14H17BrO/c1-14(9-4-10-15)12-6-3-2-5-11(12)7-8-13(14)16/h2-3,5-6H,4,7-10H2,1H3
InChIKeyBTXLUVVXVAFPCL-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.63
Rot. Bonds3

About 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one

1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one (PubChem CID 21410150) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one
PubChem CID21410150
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one
SMILESCC1(CCCBr)C(=O)CCc2ccccc21
InChIInChI=1S/C14H17BrO/c1-14(9-4-10-15)12-6-3-2-5-11(12)7-8-13(14)16/h2-3,5-6H,4,7-10H2,1H3
InChIKeyBTXLUVVXVAFPCL-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Tetralone
CID 68266
3,3,6,8-Tetramethyl-1-tetralone
CID 79420
13-Methyl-4,4-bisnor-8,11,13-podocarpatrien-3-one
CID 6708561
1,2,3,4-Tetrahydro-1-methylnaphthalen-2-one
CID 98209
4,4-Dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 236547
1-(1,2,3,4-Tetrahydro-4,4-dimethyl-1-naphthyl)propan-1-one
CID 166445
(4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 21632828
2(3H)-Phenanthrenone, 4,4a,9,10-tetrahydro-4a-methyl-
CID 607587
2,2-Dimethyl-3,4-dihydronaphthalen-1-one
CID 10921017
8-Methyl-1-tetralone
CID 162619
Cyclohexanone, 2-(2-methylphenyl)-
CID 3048041
1,1-dimethyl-3,4-dihydronaphthalen-2(1H)-one
CID 3601038

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one?
The IUPAC name of 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one (CID 21410150) is 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one is CC1(CCCBr)C(=O)CCc2ccccc21.
What is the InChIKey of 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one?
The InChIKey is BTXLUVVXVAFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c1-14(9-4-10-15)12-6-3-2-5-11(12)7-8-13(14)16/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one?
1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one has a molecular weight of 281.19 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 21410150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).