4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine

C15H22BrN — CID 83188117

IUPAC4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine
SMILESCC(CCBr)NCC1CCCc2ccccc21
InChIInChI=1S/C15H22BrN/c1-12(9-10-16)17-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14,17H,4,6-7,9-11H2,1H3
InChIKeyBIJFNTVPIGWDEU-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.87
Rot. Bonds5

About 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine

4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine (PubChem CID 83188117) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine
PubChem CID83188117
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine
SMILESCC(CCBr)NCC1CCCc2ccccc21
InChIInChI=1S/C15H22BrN/c1-12(9-10-16)17-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14,17H,4,6-7,9-11H2,1H3
InChIKeyBIJFNTVPIGWDEU-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-dimethyl-3-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butane-1,3-diamine
CID 63771246
2-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 114505328
(1R)-1-cyclohexyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 81384440
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)but-3-yn-2-amine
CID 114416758
(1R)-1-(4-methylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 81347497
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
1-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pentan-3-amine
CID 113496280
1-(2,5-dimethylthiophen-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 63772960
1-(5-methylthiophen-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 63772271
1-(oxolan-3-yl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylmethyl)propan-2-amine
CID 166237285
N-propan-2-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetamide
CID 63773485

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine?
The IUPAC name of 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine (CID 83188117) is 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine.
What is the SMILES notation for 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine?
The canonical SMILES for 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine is CC(CCBr)NCC1CCCc2ccccc21.
What is the InChIKey of 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine?
The InChIKey is BIJFNTVPIGWDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-12(9-10-16)17-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14,17H,4,6-7,9-11H2,1H3.
What are the key properties of 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine?
4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine has a molecular weight of 296.25 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butan-2-amine is sourced from PubChem (CID 83188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).