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

C13H16BrCl2N3O — CID 44582920

IUPAC(3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-9(2-4-10)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
InChIKeyAMSWOVQUQRQFMP-LTCKWSDVSA-N
MW381.10 g/mol
LogP2.70
Rot. Bonds5

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

(3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (PubChem CID 44582920) has the molecular formula C13H16BrCl2N3O and a molecular weight of 381.10 g/mol. Its IUPAC name is (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
PubChem CID44582920
Molecular FormulaC13H16BrCl2N3O
Molecular Weight381.10 g/mol
Exact Mass378.99
IUPAC Name(3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-9(2-4-10)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
InChIKeyAMSWOVQUQRQFMP-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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Related Compounds

4-(4-bromobenzyl)-1H-imidazole
CID 24825520
N-(Phenylalanyl)histamine
CID 8022440
(S)-3-amino-1-(4-chlorophenyl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride
CID 44307539
(S)-3-amino-1-(biphenyl-4-yl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride
CID 44307625
(S)-3-amino-4-(1H-imidazol-4-yl)-1-p-tolylbutan-2-one dihydrochloride
CID 44423780
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one
CID 46207081
3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
CID 25149242
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2-phenylacetamide
CID 25149425
(S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride
CID 44307526
(S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride
CID 44423786
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride
CID 44582569
(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 44582573

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (CID 44582920) is (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (3S)-3-amino-1-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The InChIKey is AMSWOVQUQRQFMP-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-9(2-4-10)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-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
(3S)-3-amino-1-(4-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-(4-bromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is sourced from PubChem (CID 44582920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).