1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane

C16H26N2O — CID 55037049

IUPAC1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
SMILESCCC(C)COc1ccccc1N1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-3-14(2)13-19-16-8-5-4-7-15(16)18-11-6-9-17-10-12-18/h4-5,7-8,14,17H,3,6,9-13H2,1-2H3
InChIKeyLCNQPLXTQAQTQB-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane

1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane (PubChem CID 55037049) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
PubChem CID55037049
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
SMILESCCC(C)COc1ccccc1N1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-3-14(2)13-19-16-8-5-4-7-15(16)18-11-6-9-17-10-12-18/h4-5,7-8,14,17H,3,6,9-13H2,1-2H3
InChIKeyLCNQPLXTQAQTQB-UHFFFAOYSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane
CID 65181009
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane
CID 115943307
N-ethyl-N-[(2R)-1-(2-piperazin-1-ylphenoxy)propan-2-yl]methanesulfonamide
CID 18436788
1-(2-octoxyphenyl)piperazine
CID 63461603
1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane
CID 82869614
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]piperazine
CID 103137197
1-[5-methyl-2-(2-methylpentoxy)phenyl]piperazine
CID 62266086
2-(2-piperazin-1-ylphenoxy)ethanol;hydrobromide
CID 117067034
2-[(2-piperazin-1-ylphenoxy)methyl]pyrimidine
CID 62700527
4-(2-piperazin-1-ylphenoxy)butanenitrile
CID 114284674
1-[2-(3-methylbut-2-enoxy)phenyl]piperazine
CID 114284672

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane (CID 55037049) is 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane is CCC(C)COc1ccccc1N1CCCNCC1.
What is the InChIKey of 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane?
The InChIKey is LCNQPLXTQAQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-14(2)13-19-16-8-5-4-7-15(16)18-11-6-9-17-10-12-18/h4-5,7-8,14,17H,3,6,9-13H2,1-2H3.
What are the key properties of 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane?
1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 55037049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).