3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid

C16H22BrNO2 — CID 65061102

IUPAC3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H22BrNO2/c1-3-18(11(2)8-16(19)20)15-7-5-12-9-14(17)6-4-13(12)10-15/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyKLUVFJLRMNLEBZ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.49
Rot. Bonds5

About 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid

3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid (PubChem CID 65061102) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid
PubChem CID65061102
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H22BrNO2/c1-3-18(11(2)8-16(19)20)15-7-5-12-9-14(17)6-4-13(12)10-15/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyKLUVFJLRMNLEBZ-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid (CID 65061102) is 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)C1CCc2cc(Br)ccc2C1.
What is the InChIKey of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid?
The InChIKey is KLUVFJLRMNLEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-18(11(2)8-16(19)20)15-7-5-12-9-14(17)6-4-13(12)10-15/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid?
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid has a molecular weight of 340.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butanoic acid is sourced from PubChem (CID 65061102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).