4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine

C14H16BrNO2 — CID 113384462

IUPAC4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine
SMILESCOC(CNc1ccc(Br)c2ccccc12)OC
InChIInChI=1S/C14H16BrNO2/c1-17-14(18-2)9-16-13-8-7-12(15)10-5-3-4-6-11(10)13/h3-8,14,16H,9H2,1-2H3
InChIKeyXCXTYFQOLRKYRI-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine

4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine (PubChem CID 113384462) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine
PubChem CID113384462
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine
SMILESCOC(CNc1ccc(Br)c2ccccc12)OC
InChIInChI=1S/C14H16BrNO2/c1-17-14(18-2)9-16-13-8-7-12(15)10-5-3-4-6-11(10)13/h3-8,14,16H,9H2,1-2H3
InChIKeyXCXTYFQOLRKYRI-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
The IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine (CID 113384462) is 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine.
What is the SMILES notation for 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
The canonical SMILES for 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine is COC(CNc1ccc(Br)c2ccccc12)OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
The InChIKey is XCXTYFQOLRKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-17-14(18-2)9-16-13-8-7-12(15)10-5-3-4-6-11(10)13/h3-8,14,16H,9H2,1-2H3.
What are the key properties of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine is sourced from PubChem (CID 113384462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).