3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline

C13H18BrNO2 — CID 62583480

IUPAC3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline
SMILESBrc1cccc(NCCOC2CCOCC2)c1
InChIInChI=1S/C13H18BrNO2/c14-11-2-1-3-12(10-11)15-6-9-17-13-4-7-16-8-5-13/h1-3,10,13,15H,4-9H2
InChIKeyVGBWVZZJPQHAMK-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.06
Rot. Bonds5

About 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline

3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline (PubChem CID 62583480) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline
PubChem CID62583480
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline
SMILESBrc1cccc(NCCOC2CCOCC2)c1
InChIInChI=1S/C13H18BrNO2/c14-11-2-1-3-12(10-11)15-6-9-17-13-4-7-16-8-5-13/h1-3,10,13,15H,4-9H2
InChIKeyVGBWVZZJPQHAMK-UHFFFAOYSA-N
XLogP3.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.06
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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Related Compounds

3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline
CID 55093412
3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
CID 114342544
N'-(3-bromophenyl)-N-(oxan-4-yl)ethane-1,2-diamine
CID 75499211
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
N-(3-bromophenyl)oxan-4-amine
CID 43608425
3-N-(2-cyclohexyloxyethyl)benzene-1,3-diamine
CID 63826208
N-[3-(oxan-4-yloxy)propyl]-2-(trifluoromethyl)pyridin-4-amine
CID 122156197
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline
CID 63558935
N-(3-bromophenyl)-2-(oxan-4-ylmethylamino)acetamide
CID 63711846
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
3-bromo-N-octylaniline
CID 43129310

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline (CID 62583480) is 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline is Brc1cccc(NCCOC2CCOCC2)c1.
What is the InChIKey of 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline?
The InChIKey is VGBWVZZJPQHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-11-2-1-3-12(10-11)15-6-9-17-13-4-7-16-8-5-13/h1-3,10,13,15H,4-9H2.
What are the key properties of 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline?
3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline has a molecular weight of 300.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline is sourced from PubChem (CID 62583480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).