(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium

C13H20BrN2O+ — CID 8539666

IUPAC(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCCNC(=O)[C@@H](C)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O/c1-4-15-13(17)10(2)16(3)9-11-5-7-12(14)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,15,17)/p+1/t10-/m1/s1
InChIKeyROPWLGYHUGYCJI-SNVBAGLBSA-O
MW300.22 g/mol
LogP0.99
Rot. Bonds5

About (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium

(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8539666) has the molecular formula C13H20BrN2O+ and a molecular weight of 300.22 g/mol. Its IUPAC name is (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8539666
Molecular FormulaC13H20BrN2O+
Molecular Weight300.22 g/mol
Exact Mass299.08
IUPAC Name(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCCNC(=O)[C@@H](C)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O/c1-4-15-13(17)10(2)16(3)9-11-5-7-12(14)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,15,17)/p+1/t10-/m1/s1
InChIKeyROPWLGYHUGYCJI-SNVBAGLBSA-O
XLogP0.99
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9039859
(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8540039
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594713
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412
[(2R)-1-amino-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794414
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-ethylpropanamide
CID 81360050
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
cyclopropyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[(4-methoxyphenyl)methyl]azanium
CID 8770819
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium (CID 8539666) is (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium is CCNC(=O)[C@@H](C)[NH+](C)Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is ROPWLGYHUGYCJI-SNVBAGLBSA-O. The full InChI is InChI=1S/C13H19BrN2O/c1-4-15-13(17)10(2)16(3)9-11-5-7-12(14)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,15,17)/p+1/t10-/m1/s1.
What are the key properties of (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 300.22 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8539666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).