2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline

C12H17BrN2O — CID 107814501

IUPAC2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
SMILESNc1cc(CNCC2CCOC2)ccc1Br
InChIInChI=1S/C12H17BrN2O/c13-11-2-1-9(5-12(11)14)6-15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,6-8,14H2
InChIKeyGHEHRIWKKOOBJC-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.16
Rot. Bonds4

About 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline

2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline (PubChem CID 107814501) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
PubChem CID107814501
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
SMILESNc1cc(CNCC2CCOC2)ccc1Br
InChIInChI=1S/C12H17BrN2O/c13-11-2-1-9(5-12(11)14)6-15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,6-8,14H2
InChIKeyGHEHRIWKKOOBJC-UHFFFAOYSA-N
XLogP2.16
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
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-ylmethoxymethyl)aniline
CID 115557537
N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine
CID 113415247
N-[(4-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 43196113
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
3-[(oxolan-3-ylmethylamino)methyl]phenol
CID 60920792
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107796628
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
CID 115558381
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906123
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 115710507
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline?
The IUPAC name of 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline (CID 107814501) is 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline is Nc1cc(CNCC2CCOC2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline?
The InChIKey is GHEHRIWKKOOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-11-2-1-9(5-12(11)14)6-15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,6-8,14H2.
What are the key properties of 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline?
2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline has a molecular weight of 285.19 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline is sourced from PubChem (CID 107814501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).