2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline

C13H16Br3NO — CID 65163342

IUPAC2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline
SMILESBrc1cc(Br)c(NCCCC2CCCO2)c(Br)c1
InChIInChI=1S/C13H16Br3NO/c14-9-7-11(15)13(12(16)8-9)17-5-1-3-10-4-2-6-18-10/h7-8,10,17H,1-6H2
InChIKeyMEHUGUHMUOOMLA-UHFFFAOYSA-N
MW441.99 g/mol
LogP5.35
Rot. Bonds5

About 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline

2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline (PubChem CID 65163342) has the molecular formula C13H16Br3NO and a molecular weight of 441.99 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline
PubChem CID65163342
Molecular FormulaC13H16Br3NO
Molecular Weight441.99 g/mol
Exact Mass438.88
IUPAC Name2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline
SMILESBrc1cc(Br)c(NCCCC2CCCO2)c(Br)c1
InChIInChI=1S/C13H16Br3NO/c14-9-7-11(15)13(12(16)8-9)17-5-1-3-10-4-2-6-18-10/h7-8,10,17H,1-6H2
InChIKeyMEHUGUHMUOOMLA-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.99
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tribromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163343
4-bromo-2,6-difluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65467440
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
CID 82867375
2,6-dichloro-4-fluoro-N-[3-(oxolan-2-yl)propyl]aniline
CID 83079283
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
3,5-difluoro-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163282
3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975836
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
[1-(3,5-dibromophenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 114023446
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
2,3-dimethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163393
2-bromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181267

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline (CID 65163342) is 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline is Brc1cc(Br)c(NCCCC2CCCO2)c(Br)c1.
What is the InChIKey of 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline?
The InChIKey is MEHUGUHMUOOMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br3NO/c14-9-7-11(15)13(12(16)8-9)17-5-1-3-10-4-2-6-18-10/h7-8,10,17H,1-6H2.
What are the key properties of 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline?
2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline has a molecular weight of 441.99 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline is sourced from PubChem (CID 65163342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).