4-bromo-3-(oxetan-3-yloxy)aniline

C9H10BrNO2 — CID 170782598

IUPAC4-bromo-3-(oxetan-3-yloxy)aniline
SMILESNc1ccc(Br)c(OC2COC2)c1
InChIInChI=1S/C9H10BrNO2/c10-8-2-1-6(11)3-9(8)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyGMBPNSLBSWSPBE-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.81
Rot. Bonds2

About 4-bromo-3-(oxetan-3-yloxy)aniline

4-bromo-3-(oxetan-3-yloxy)aniline (PubChem CID 170782598) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 4-bromo-3-(oxetan-3-yloxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(oxetan-3-yloxy)aniline
PubChem CID170782598
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name4-bromo-3-(oxetan-3-yloxy)aniline
SMILESNc1ccc(Br)c(OC2COC2)c1
InChIInChI=1S/C9H10BrNO2/c10-8-2-1-6(11)3-9(8)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyGMBPNSLBSWSPBE-UHFFFAOYSA-N
XLogP1.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(oxetan-3-yloxy)aniline
CID 115669715
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
ethane;4-(oxetan-3-yloxy)aniline
CID 169232472
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
5-bromo-6-(oxetan-3-yloxy)pyridin-3-amine
CID 102605464
3-chloro-4-(oxan-3-yloxy)aniline
CID 107134076
4-bromo-3-methoxyaniline;iron
CID 158491783
3-(4-bromo-2-chlorophenoxy)oxetane
CID 118058057
3-(3-bromophenoxy)oxetane
CID 83487082
2-methoxy-4-(oxetan-3-yloxy)aniline
CID 102605470
4-bromo-3-ethoxyaniline
CID 7015503
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(oxetan-3-yloxy)aniline?
The IUPAC name of 4-bromo-3-(oxetan-3-yloxy)aniline (CID 170782598) is 4-bromo-3-(oxetan-3-yloxy)aniline.
What is the SMILES notation for 4-bromo-3-(oxetan-3-yloxy)aniline?
The canonical SMILES for 4-bromo-3-(oxetan-3-yloxy)aniline is Nc1ccc(Br)c(OC2COC2)c1.
What is the InChIKey of 4-bromo-3-(oxetan-3-yloxy)aniline?
The InChIKey is GMBPNSLBSWSPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-8-2-1-6(11)3-9(8)13-7-4-12-5-7/h1-3,7H,4-5,11H2.
What are the key properties of 4-bromo-3-(oxetan-3-yloxy)aniline?
4-bromo-3-(oxetan-3-yloxy)aniline has a molecular weight of 244.09 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(oxetan-3-yloxy)aniline is sourced from PubChem (CID 170782598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).