1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol

C17H27BrN2O — CID 107408707

IUPAC1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol
SMILESCNC(CCN1CCCC(C)(O)CC1)c1ccccc1Br
InChIInChI=1S/C17H27BrN2O/c1-17(21)9-5-11-20(13-10-17)12-8-16(19-2)14-6-3-4-7-15(14)18/h3-4,6-7,16,19,21H,5,8-13H2,1-2H3
InChIKeyNPCHOTKHHAVKGB-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol

1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol (PubChem CID 107408707) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol
PubChem CID107408707
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol
SMILESCNC(CCN1CCCC(C)(O)CC1)c1ccccc1Br
InChIInChI=1S/C17H27BrN2O/c1-17(21)9-5-11-20(13-10-17)12-8-16(19-2)14-6-3-4-7-15(14)18/h3-4,6-7,16,19,21H,5,8-13H2,1-2H3
InChIKeyNPCHOTKHHAVKGB-UHFFFAOYSA-N
XLogP3.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-3-(3-methoxy-3-methylpiperidin-1-yl)-N-methylpropan-1-amine
CID 107395154
1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
CID 62972451
1-(2-bromophenyl)-3-(3-ethylpiperidin-1-yl)-N-methylpropan-1-amine
CID 62629250
1-(2-bromophenyl)-N-methyl-3-(3-methylpyrrolidin-1-yl)propan-1-amine
CID 62629267
1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol
CID 107408828
1-[3-(4-fluorophenyl)-3-(methylamino)propyl]-4-methylpiperidin-4-ol
CID 81115500
3-(azepan-1-yl)-1-(2-fluorophenyl)-N-methylpropan-1-amine
CID 62644958
3-(2-bromophenyl)-3-(methylamino)propan-1-ol
CID 64815328
4-methyl-1-(2-phenylethyl)azepan-4-ol
CID 107408153
1-[3-(3-bromophenyl)-3-(methylamino)propyl]-3-methylpyrrolidin-3-ol
CID 103358583
1-[3-(2-fluorophenyl)-3-hydroxypropyl]-4-methylpiperidin-4-ol
CID 81116211
1-(2-bromophenyl)-3-(2-ethylazepan-1-yl)-N-methylpropan-1-amine
CID 104691933

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol (CID 107408707) is 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol is CNC(CCN1CCCC(C)(O)CC1)c1ccccc1Br.
What is the InChIKey of 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol?
The InChIKey is NPCHOTKHHAVKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-17(21)9-5-11-20(13-10-17)12-8-16(19-2)14-6-3-4-7-15(14)18/h3-4,6-7,16,19,21H,5,8-13H2,1-2H3.
What are the key properties of 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol?
1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol has a molecular weight of 355.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107408707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).