3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine

C17H27FN2 — CID 79050643

IUPAC3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1ccccc1F)N1CCCCCC1
InChIInChI=1S/C17H27FN2/c1-17(2,20-11-7-3-4-8-12-20)16(19)13-14-9-5-6-10-15(14)18/h5-6,9-10,16H,3-4,7-8,11-13,19H2,1-2H3
InChIKeyFYJOPJGGUNTFCC-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.35
Rot. Bonds4

About 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine

3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine (PubChem CID 79050643) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
PubChem CID79050643
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1ccccc1F)N1CCCCCC1
InChIInChI=1S/C17H27FN2/c1-17(2,20-11-7-3-4-8-12-20)16(19)13-14-9-5-6-10-15(14)18/h5-6,9-10,16H,3-4,7-8,11-13,19H2,1-2H3
InChIKeyFYJOPJGGUNTFCC-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104794094
3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
CID 79051816
3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
CID 79050778
3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 79051085
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056042
3-(2-fluorophenyl)-2-piperidin-1-ylpropan-1-amine
CID 82083725
3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
CID 79050927
1-(3-chloro-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 102857722
1-(2-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053079

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine (CID 79050643) is 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine is CC(C)(C(N)Cc1ccccc1F)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine?
The InChIKey is FYJOPJGGUNTFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-17(2,20-11-7-3-4-8-12-20)16(19)13-14-9-5-6-10-15(14)18/h5-6,9-10,16H,3-4,7-8,11-13,19H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine has a molecular weight of 278.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79050643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).