4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline

C15H23BrN2O — CID 78948266

IUPAC4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
SMILESC[C@@H](N)c1ccc(N(C)CC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11(17)13-3-4-15(14(16)9-13)18(2)10-12-5-7-19-8-6-12/h3-4,9,11-12H,5-8,10,17H2,1-2H3/t11-/m1/s1
InChIKeyCFAHJOBVCNSJJI-LLVKDONJSA-N
MW327.27 g/mol
LogP3.33
Rot. Bonds4

About 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline

4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 78948266) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
PubChem CID78948266
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
SMILESC[C@@H](N)c1ccc(N(C)CC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11(17)13-3-4-15(14(16)9-13)18(2)10-12-5-7-19-8-6-12/h3-4,9,11-12H,5-8,10,17H2,1-2H3/t11-/m1/s1
InChIKeyCFAHJOBVCNSJJI-LLVKDONJSA-N
XLogP3.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711877
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363
4-(1-aminoethyl)-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63630716
4-[(1R)-1-aminoethyl]-2-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 63532385
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
CID 82968663
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline (CID 78948266) is 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline is C[C@@H](N)c1ccc(N(C)CC2CCOCC2)c(Br)c1.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is CFAHJOBVCNSJJI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(17)13-3-4-15(14(16)9-13)18(2)10-12-5-7-19-8-6-12/h3-4,9,11-12H,5-8,10,17H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline?
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 327.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 78948266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).