1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one

C16H22BrNO2 — CID 107405309

IUPAC1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)N1CCCC(C)(O)CC1
InChIInChI=1S/C16H22BrNO2/c1-12(15(19)13-4-6-14(17)7-5-13)18-10-3-8-16(2,20)9-11-18/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyMXEGORKWNFEHRL-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.26
Rot. Bonds3

About 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one

1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (PubChem CID 107405309) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
PubChem CID107405309
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)N1CCCC(C)(O)CC1
InChIInChI=1S/C16H22BrNO2/c1-12(15(19)13-4-6-14(17)7-5-13)18-10-3-8-16(2,20)9-11-18/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyMXEGORKWNFEHRL-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (CID 107405309) is 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is CC(C(=O)c1ccc(Br)cc1)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The InChIKey is MXEGORKWNFEHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12(15(19)13-4-6-14(17)7-5-13)18-10-3-8-16(2,20)9-11-18/h4-7,12,20H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 107405309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).