1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene

C16H23BrO — CID 65012285

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)C(CBr)COC1CCCc2ccccc21
InChIInChI=1S/C16H23BrO/c1-12(2)14(10-17)11-18-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,12,14,16H,5,7,9-11H2,1-2H3
InChIKeyNBWCRQVKKVYHTK-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.75
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene

1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene (PubChem CID 65012285) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene
PubChem CID65012285
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)C(CBr)COC1CCCc2ccccc21
InChIInChI=1S/C16H23BrO/c1-12(2)14(10-17)11-18-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,12,14,16H,5,7,9-11H2,1-2H3
InChIKeyNBWCRQVKKVYHTK-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene 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-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)butane-1-sulfonyl chloride
CID 65013134
3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)butane-1-sulfonamide
CID 65012895
1-[2-(bromomethyl)butoxy]-1,2,3,4-tetrahydronaphthalene
CID 64994914
2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-1-ol
CID 64803202
N-propyl-1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pentan-2-amine
CID 62042774
(2R)-1-methylsulfonyl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95173175
(2R)-1-[2-hydroxyethyl(propyl)amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 124804735
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
1-[methyl(propyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110909701
1-(2-chloroethoxy)-1,2,3,4-tetrahydronaphthalene
CID 43135615
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
N-[2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)ethyl]butan-2-amine
CID 62571109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene (CID 65012285) is 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene is CC(C)C(CBr)COC1CCCc2ccccc21.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is NBWCRQVKKVYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-12(2)14(10-17)11-18-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,12,14,16H,5,7,9-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene?
1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 311.26 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 65012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).