3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline

C13H18BrNO — CID 102975836

IUPAC3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCc1cc(Br)cc(NCCC2CCCO2)c1
InChIInChI=1S/C13H18BrNO/c1-10-7-11(14)9-12(8-10)15-5-4-13-3-2-6-16-13/h7-9,13,15H,2-6H2,1H3
InChIKeyVUFHEDKADICGEZ-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline

3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline (PubChem CID 102975836) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
PubChem CID102975836
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCc1cc(Br)cc(NCCC2CCCO2)c1
InChIInChI=1S/C13H18BrNO/c1-10-7-11(14)9-12(8-10)15-5-4-13-3-2-6-16-13/h7-9,13,15H,2-6H2,1H3
InChIKeyVUFHEDKADICGEZ-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-difluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65467440
2,4,6-tribromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163343
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
CID 82867375
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163543
5-methyl-N-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 63208180
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
3-N-methyl-5-N-[2-(oxolan-2-yl)ethyl]pyridine-3,5-diamine
CID 104533904
2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163342
N-[2-(oxolan-2-yl)ethyl]-4-propan-2-ylaniline
CID 63182100
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
5-ethoxy-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80738968

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline (CID 102975836) is 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline is Cc1cc(Br)cc(NCCC2CCCO2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline?
The InChIKey is VUFHEDKADICGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10-7-11(14)9-12(8-10)15-5-4-13-3-2-6-16-13/h7-9,13,15H,2-6H2,1H3.
What are the key properties of 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline?
3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline has a molecular weight of 284.20 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 102975836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).