(3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

C13H16BrCl2N3O — CID 45264522

IUPAC(3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1
InChIKeyMNRZEZJMFKPCHG-LTCKWSDVSA-N
MW381.10 g/mol
LogP2.70
Rot. Bonds5

About (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

(3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (PubChem CID 45264522) has the molecular formula C13H16BrCl2N3O and a molecular weight of 381.10 g/mol. Its IUPAC name is (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
PubChem CID45264522
Molecular FormulaC13H16BrCl2N3O
Molecular Weight381.10 g/mol
Exact Mass378.99
IUPAC Name(3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1
InChIKeyMNRZEZJMFKPCHG-LTCKWSDVSA-N
XLogP2.70
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.10
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (CID 45264522) is (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1cccc(Br)c1.
What is the InChIKey of (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The InChIKey is MNRZEZJMFKPCHG-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
(3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride has a molecular weight of 381.10 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(3-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is sourced from PubChem (CID 45264522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).