3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline

C17H18BrNO — CID 43349787

IUPAC3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
SMILESNc1cccc(Br)c1COC1CCCc2ccccc21
InChIInChI=1S/C17H18BrNO/c18-15-8-4-9-16(19)14(15)11-20-17-10-3-6-12-5-1-2-7-13(12)17/h1-2,4-5,7-9,17H,3,6,10-11,19H2
InChIKeyOMXSESITCFJBBT-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.63
Rot. Bonds3

About 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline

3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline (PubChem CID 43349787) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
PubChem CID43349787
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
SMILESNc1cccc(Br)c1COC1CCCc2ccccc21
InChIInChI=1S/C17H18BrNO/c18-15-8-4-9-16(19)14(15)11-20-17-10-3-6-12-5-1-2-7-13(12)17/h1-2,4-5,7-9,17H,3,6,10-11,19H2
InChIKeyOMXSESITCFJBBT-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline?
The IUPAC name of 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline (CID 43349787) is 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline.
What is the SMILES notation for 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline?
The canonical SMILES for 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline is Nc1cccc(Br)c1COC1CCCc2ccccc21.
What is the InChIKey of 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline?
The InChIKey is OMXSESITCFJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c18-15-8-4-9-16(19)14(15)11-20-17-10-3-6-12-5-1-2-7-13(12)17/h1-2,4-5,7-9,17H,3,6,10-11,19H2.
What are the key properties of 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline?
3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline has a molecular weight of 332.24 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline is sourced from PubChem (CID 43349787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).