2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide

C13H16BrNO — CID 104512952

IUPAC2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
SMILESNC(=O)C(Br)Cc1cccc2c1CCCC2
InChIInChI=1S/C13H16BrNO/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6,12H,1-2,4,7-8H2,(H2,15,16)
InChIKeyFINCBWMZJBYWNJ-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.36
Rot. Bonds3

About 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide

2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 104512952) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
PubChem CID104512952
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
SMILESNC(=O)C(Br)Cc1cccc2c1CCCC2
InChIInChI=1S/C13H16BrNO/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6,12H,1-2,4,7-8H2,(H2,15,16)
InChIKeyFINCBWMZJBYWNJ-UHFFFAOYSA-N
XLogP2.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide (CID 104512952) is 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide is NC(=O)C(Br)Cc1cccc2c1CCCC2.
What is the InChIKey of 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is FINCBWMZJBYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6,12H,1-2,4,7-8H2,(H2,15,16).
What are the key properties of 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 282.18 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 104512952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).