4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline

C13H19BrN2 — CID 104868601

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline
SMILESC=C(C)CN(C)c1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C13H19BrN2/c1-9(2)8-16(4)13-6-5-11(10(3)15)7-12(13)14/h5-7,10H,1,8,15H2,2-4H3/t10-/m0/s1
InChIKeyPTUHWPGUCDXIKL-JTQLQIEISA-N
MW283.21 g/mol
LogP3.48
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline

4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline (PubChem CID 104868601) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline
PubChem CID104868601
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline
SMILESC=C(C)CN(C)c1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C13H19BrN2/c1-9(2)8-16(4)13-6-5-11(10(3)15)7-12(13)14/h5-7,10H,1,8,15H2,2-4H3/t10-/m0/s1
InChIKeyPTUHWPGUCDXIKL-JTQLQIEISA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
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-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63532832
1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137
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
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline (CID 104868601) is 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline is C=C(C)CN(C)c1ccc([C@H](C)N)cc1Br.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline?
The InChIKey is PTUHWPGUCDXIKL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2/c1-9(2)8-16(4)13-6-5-11(10(3)15)7-12(13)14/h5-7,10H,1,8,15H2,2-4H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline has a molecular weight of 283.21 g/mol, XLogP of 3.48, 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-methyl-N-(2-methylprop-2-enyl)aniline is sourced from PubChem (CID 104868601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).