4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline

C17H14BrNO — CID 28605443

IUPAC4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline
SMILESNc1ccc(COc2ccc3cc(Br)ccc3c2)cc1
InChIInChI=1S/C17H14BrNO/c18-15-5-3-14-10-17(8-4-13(14)9-15)20-11-12-1-6-16(19)7-2-12/h1-10H,11,19H2
InChIKeyJKHLSRDJKQARGK-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.76
Rot. Bonds3

About 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline

4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline (PubChem CID 28605443) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline.

Molecular Properties

Compound Name4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline
PubChem CID28605443
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline
SMILESNc1ccc(COc2ccc3cc(Br)ccc3c2)cc1
InChIInChI=1S/C17H14BrNO/c18-15-5-3-14-10-17(8-4-13(14)9-15)20-11-12-1-6-16(19)7-2-12/h1-10H,11,19H2
InChIKeyJKHLSRDJKQARGK-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline?
The IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline (CID 28605443) is 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline.
What is the SMILES notation for 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline?
The canonical SMILES for 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline is Nc1ccc(COc2ccc3cc(Br)ccc3c2)cc1.
What is the InChIKey of 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline?
The InChIKey is JKHLSRDJKQARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c18-15-5-3-14-10-17(8-4-13(14)9-15)20-11-12-1-6-16(19)7-2-12/h1-10H,11,19H2.
What are the key properties of 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline?
4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline has a molecular weight of 328.21 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromonaphthalen-2-yl)oxymethyl]aniline is sourced from PubChem (CID 28605443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).