2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline

C12H16BrNO2 — CID 115557537

IUPAC2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline
SMILESNc1cc(COCC2CCOC2)ccc1Br
InChIInChI=1S/C12H16BrNO2/c13-11-2-1-9(5-12(11)14)6-16-8-10-3-4-15-7-10/h1-2,5,10H,3-4,6-8,14H2
InChIKeyIISLPSWCDGLWIU-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.58
Rot. Bonds4

About 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline

2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline (PubChem CID 115557537) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline
PubChem CID115557537
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline
SMILESNc1cc(COCC2CCOC2)ccc1Br
InChIInChI=1S/C12H16BrNO2/c13-11-2-1-9(5-12(11)14)6-16-8-10-3-4-15-7-10/h1-2,5,10H,3-4,6-8,14H2
InChIKeyIISLPSWCDGLWIU-UHFFFAOYSA-N
XLogP2.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.58
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

2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107814501
N-methyl-1-[4-(oxolan-3-ylmethoxymethyl)phenyl]methanamine
CID 62484188
2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 65343766
3-[4-(oxolan-3-ylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 54977307
2-bromo-5-[(4-bromophenyl)methoxymethyl]aniline
CID 82827974
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327
2-chloro-5-(cyclopropylmethoxymethyl)aniline
CID 43349982
2-bromo-5-(cyclopropylmethoxymethyl)phenol
CID 177057297
3-[3-(oxolan-3-ylmethoxymethyl)phenyl]prop-2-yn-1-ol
CID 54977358
2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
CID 115558381
[5-(oxolan-3-ylmethoxymethyl)thiophen-2-yl]methanamine
CID 107558808
N-[2-[4-(oxolan-3-ylmethoxymethyl)phenyl]ethyl]propan-1-amine
CID 105350841

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline?
The IUPAC name of 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline (CID 115557537) is 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline.
What is the SMILES notation for 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline?
The canonical SMILES for 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline is Nc1cc(COCC2CCOC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline?
The InChIKey is IISLPSWCDGLWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-11-2-1-9(5-12(11)14)6-16-8-10-3-4-15-7-10/h1-2,5,10H,3-4,6-8,14H2.
What are the key properties of 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline?
2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline has a molecular weight of 286.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline is sourced from PubChem (CID 115557537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).