3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide

C14H21BrN2O2 — CID 97336153

IUPAC3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
SMILESCOc1ccc([C@H](C)NCCC(=O)N(C)C)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-10(16-8-7-14(18)17(2)3)12-6-5-11(19-4)9-13(12)15/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyXNOGBFIMUPNZOC-JTQLQIEISA-N
MW329.24 g/mol
LogP2.59
Rot. Bonds6

About 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide

3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide (PubChem CID 97336153) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
PubChem CID97336153
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
SMILESCOc1ccc([C@H](C)NCCC(=O)N(C)C)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-10(16-8-7-14(18)17(2)3)12-6-5-11(19-4)9-13(12)15/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyXNOGBFIMUPNZOC-JTQLQIEISA-N
XLogP2.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
3-[1-(4-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934759
3-[1-(3-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934760
3-[1-(4-bromo-2-fluorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 82962909
2-[5-methoxy-2-[1-(propylamino)ethyl]phenoxy]-N,N-dimethylacetamide
CID 82000377
3-[1-(2,4-dihydroxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934715
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
3-[[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]amino]-N,N-dimethylpropanamide
CID 129372522
4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
3-[2-[1-(2,5-dimethoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83112283
3-[1-(2,5-dimethoxyphenyl)ethylamino]propanamide
CID 43400395
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide (CID 97336153) is 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide is COc1ccc([C@H](C)NCCC(=O)N(C)C)c(Br)c1.
What is the InChIKey of 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide?
The InChIKey is XNOGBFIMUPNZOC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(16-8-7-14(18)17(2)3)12-6-5-11(19-4)9-13(12)15/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1.
What are the key properties of 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide?
3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide has a molecular weight of 329.24 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 97336153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).