2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid

C14H18BrNO2 — CID 64527960

IUPAC2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
SMILESCN(C)C1(CC(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H18BrNO2/c1-16(2)14(9-13(17)18)6-5-10-7-12(15)4-3-11(10)8-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYTOGPODLBYVFFG-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.71
Rot. Bonds3

About 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid

2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid (PubChem CID 64527960) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
PubChem CID64527960
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
SMILESCN(C)C1(CC(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H18BrNO2/c1-16(2)14(9-13(17)18)6-5-10-7-12(15)4-3-11(10)8-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYTOGPODLBYVFFG-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid (CID 64527960) is 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid is CN(C)C1(CC(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
The InChIKey is YTOGPODLBYVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16(2)14(9-13(17)18)6-5-10-7-12(15)4-3-11(10)8-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid has a molecular weight of 312.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 64527960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).