1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane

C16H25FN2 — CID 64943133

IUPAC1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCc1ccc(N2CCCNC(CC(C)C)C2)c(F)c1
InChIInChI=1S/C16H25FN2/c1-12(2)9-14-11-19(8-4-7-18-14)16-6-5-13(3)10-15(16)17/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyYTNJOMFWCURMHJ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.35
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane

1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64943133) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64943133
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCc1ccc(N2CCCNC(CC(C)C)C2)c(F)c1
InChIInChI=1S/C16H25FN2/c1-12(2)9-14-11-19(8-4-7-18-14)16-6-5-13(3)10-15(16)17/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyYTNJOMFWCURMHJ-UHFFFAOYSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948986
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(2-methoxy-5-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64923992
1-(3-fluoro-2-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64953125
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
2-ethyl-1-(2-fluoro-4-methylphenyl)-5-(2-methylpropyl)piperazine
CID 64934982
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639
1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
CID 64943768
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64945227

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 64943133) is 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane is Cc1ccc(N2CCCNC(CC(C)C)C2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is YTNJOMFWCURMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-12(2)9-14-11-19(8-4-7-18-14)16-6-5-13(3)10-15(16)17/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 264.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64943133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).