1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one

C17H24BrNO2 — CID 65326420

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C17H24BrNO2/c1-3-4-13-5-8-17(20)19(10-9-13)12-14-11-15(21-2)6-7-16(14)18/h6-7,11,13H,3-5,8-10,12H2,1-2H3
InChIKeyDMEFSYNCOYAYNR-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.39
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one

1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one (PubChem CID 65326420) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
PubChem CID65326420
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C17H24BrNO2/c1-3-4-13-5-8-17(20)19(10-9-13)12-14-11-15(21-2)6-7-16(14)18/h6-7,11,13H,3-5,8-10,12H2,1-2H3
InChIKeyDMEFSYNCOYAYNR-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
CID 104512444
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
1-[(2-bromo-5-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 65326183
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
CID 65326785
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80582220
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one (CID 65326420) is 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one is CCCC1CCC(=O)N(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one?
The InChIKey is DMEFSYNCOYAYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-4-13-5-8-17(20)19(10-9-13)12-14-11-15(21-2)6-7-16(14)18/h6-7,11,13H,3-5,8-10,12H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one?
1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one has a molecular weight of 354.29 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one is sourced from PubChem (CID 65326420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).