4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline

C15H17BrN2 — CID 63368025

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline
SMILESC[C@H](N)c1ccc(N(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H17BrN2/c1-11(17)12-8-9-15(14(16)10-12)18(2)13-6-4-3-5-7-13/h3-11H,17H2,1-2H3/t11-/m0/s1
InChIKeyCKUADBAFHUAERS-NSHDSACASA-N
MW305.22 g/mol
LogP4.24
Rot. Bonds3

About 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline

4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline (PubChem CID 63368025) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline
PubChem CID63368025
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline
SMILESC[C@H](N)c1ccc(N(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H17BrN2/c1-11(17)12-8-9-15(14(16)10-12)18(2)13-6-4-3-5-7-13/h3-11H,17H2,1-2H3/t11-/m0/s1
InChIKeyCKUADBAFHUAERS-NSHDSACASA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline
CID 78936182
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
4-[(1R)-1-aminoethyl]-2-bromo-N-ethyl-N-phenylaniline
CID 55191001
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 79009092
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
CID 63532532
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline (CID 63368025) is 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline is C[C@H](N)c1ccc(N(C)c2ccccc2)c(Br)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline?
The InChIKey is CKUADBAFHUAERS-NSHDSACASA-N. The full InChI is InChI=1S/C15H17BrN2/c1-11(17)12-8-9-15(14(16)10-12)18(2)13-6-4-3-5-7-13/h3-11H,17H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline has a molecular weight of 305.22 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline is sourced from PubChem (CID 63368025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).