(5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate

C15H16BrNO2 — CID 169009525

IUPAC(5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(Br)c2c(N)cccc2c1
InChIInChI=1S/C15H16BrNO2/c1-15(2,3)14(18)19-10-7-9-5-4-6-12(17)13(9)11(16)8-10/h4-8H,17H2,1-3H3
InChIKeyOAIBSVRZIHCNGP-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.14
Rot. Bonds1

About (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate

(5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate (PubChem CID 169009525) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate
PubChem CID169009525
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name(5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(Br)c2c(N)cccc2c1
InChIInChI=1S/C15H16BrNO2/c1-15(2,3)14(18)19-10-7-9-5-4-6-12(17)13(9)11(16)8-10/h4-8H,17H2,1-3H3
InChIKeyOAIBSVRZIHCNGP-UHFFFAOYSA-N
XLogP4.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate (CID 169009525) is (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(Br)c2c(N)cccc2c1.
What is the InChIKey of (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate?
The InChIKey is OAIBSVRZIHCNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-15(2,3)14(18)19-10-7-9-5-4-6-12(17)13(9)11(16)8-10/h4-8H,17H2,1-3H3.
What are the key properties of (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate?
(5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate has a molecular weight of 322.20 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-bromonaphthalen-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 169009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).