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

C16H18BrClN2 — CID 63532532

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C16H18BrClN2/c1-11(19)12-7-8-16(14(17)9-12)20(2)10-13-5-3-4-6-15(13)18/h3-9,11H,10,19H2,1-2H3/t11-/m0/s1
InChIKeyIXXKXUVDXPYYAQ-NSHDSACASA-N
MW353.69 g/mol
LogP4.76
Rot. Bonds4

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

4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline (PubChem CID 63532532) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
PubChem CID63532532
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C16H18BrClN2/c1-11(19)12-7-8-16(14(17)9-12)20(2)10-13-5-3-4-6-15(13)18/h3-9,11H,10,19H2,1-2H3/t11-/m0/s1
InChIKeyIXXKXUVDXPYYAQ-NSHDSACASA-N
XLogP4.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
(1S)-1-[3-bromo-4-[(2-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78944634
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058
4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63532832
2-[(1S)-1-aminoethyl]-N-[(2-chlorophenyl)methyl]-4-fluoro-N-methylaniline
CID 78934499
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 78934605
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 55190467
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 79009092
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799418
4-[(1R)-1-aminoethyl]-N-benzyl-2-chloro-N-methylaniline
CID 63368307
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934682
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline (CID 63532532) is 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline is C[C@H](N)c1ccc(N(C)Cc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline?
The InChIKey is IXXKXUVDXPYYAQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-11(19)12-7-8-16(14(17)9-12)20(2)10-13-5-3-4-6-15(13)18/h3-9,11H,10,19H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline has a molecular weight of 353.69 g/mol, XLogP of 4.76, 4 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-[(2-chlorophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 63532532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).