4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline

C12H16BrNO2 — CID 82858458

IUPAC4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
SMILESCOc1cc(NCC2CCCO2)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-15-12-7-9(4-5-11(12)13)14-8-10-3-2-6-16-10/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyZPAZGLBIQLDLKA-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.05
Rot. Bonds4

About 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline

4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline (PubChem CID 82858458) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
PubChem CID82858458
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
SMILESCOc1cc(NCC2CCCO2)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-15-12-7-9(4-5-11(12)13)14-8-10-3-2-6-16-10/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyZPAZGLBIQLDLKA-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
CID 82835543
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
2,4-dimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981250
methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
CID 175531928
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 82857409

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline (CID 82858458) is 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline is COc1cc(NCC2CCCO2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is ZPAZGLBIQLDLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-15-12-7-9(4-5-11(12)13)14-8-10-3-2-6-16-10/h4-5,7,10,14H,2-3,6,8H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline?
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 286.17 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 82858458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).