1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one

C17H18BrNO2 — CID 110177571

IUPAC1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one
SMILESO=C(CCNCC(O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-9,17,19,21H,10-12H2
InChIKeyDCRQLIMHYYCAEA-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.35
Rot. Bonds7

About 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one

1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one (PubChem CID 110177571) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one
PubChem CID110177571
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one
SMILESO=C(CCNCC(O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-9,17,19,21H,10-12H2
InChIKeyDCRQLIMHYYCAEA-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2R)-2-hydroxy-2-phenylethyl]benzamide
CID 6936176
1-(furan-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one
CID 70926976
3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
CID 82101426
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
2-(3-methylbut-3-enylamino)-1-phenylethanol
CID 114472041
1-(4-bromophenyl)-3-(4-phenylanilino)propan-1-one
CID 602905
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
CID 173443567

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one (CID 110177571) is 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one is O=C(CCNCC(O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one?
The InChIKey is DCRQLIMHYYCAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-9,17,19,21H,10-12H2.
What are the key properties of 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one?
1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one has a molecular weight of 348.24 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one is sourced from PubChem (CID 110177571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).