3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline

C13H18BrNO2 — CID 55092161

IUPAC3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline
SMILESBrc1cccc(NCCOCC2CCOC2)c1
InChIInChI=1S/C13H18BrNO2/c14-12-2-1-3-13(8-12)15-5-7-17-10-11-4-6-16-9-11/h1-3,8,11,15H,4-7,9-10H2
InChIKeyNXCBLRQKSTYMJQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds6

About 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline

3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline (PubChem CID 55092161) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline
PubChem CID55092161
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline
SMILESBrc1cccc(NCCOCC2CCOC2)c1
InChIInChI=1S/C13H18BrNO2/c14-12-2-1-3-13(8-12)15-5-7-17-10-11-4-6-16-9-11/h1-3,8,11,15H,4-7,9-10H2
InChIKeyNXCBLRQKSTYMJQ-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline (CID 55092161) is 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline is Brc1cccc(NCCOCC2CCOC2)c1.
What is the InChIKey of 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline?
The InChIKey is NXCBLRQKSTYMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-12-2-1-3-13(8-12)15-5-7-17-10-11-4-6-16-9-11/h1-3,8,11,15H,4-7,9-10H2.
What are the key properties of 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline?
3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline has a molecular weight of 300.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline is sourced from PubChem (CID 55092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).