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

C14H18BrNO2 — CID 66099185

IUPAC2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H18BrNO2/c1-9(16)14(8-13(17)18)5-4-10-6-12(15)3-2-11(10)7-14/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18)
InChIKeyRFZFSXYXYHZYPQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.75
Rot. Bonds3

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

2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid (PubChem CID 66099185) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
PubChem CID66099185
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H18BrNO2/c1-9(16)14(8-13(17)18)5-4-10-6-12(15)3-2-11(10)7-14/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18)
InChIKeyRFZFSXYXYHZYPQ-UHFFFAOYSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid (CID 66099185) is 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid is CC(N)C1(CC(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
The InChIKey is RFZFSXYXYHZYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9(16)14(8-13(17)18)5-4-10-6-12(15)3-2-11(10)7-14/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid?
2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid has a molecular weight of 312.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 66099185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).