3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine

C17H26F2N2 — CID 79050926

IUPAC3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1cccc(F)c1F)N1CCCCCC1
InChIInChI=1S/C17H26F2N2/c1-17(2,21-10-5-3-4-6-11-21)15(20)12-13-8-7-9-14(18)16(13)19/h7-9,15H,3-6,10-12,20H2,1-2H3
InChIKeyLXOXGQJYNHORKR-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.49
Rot. Bonds4

About 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine

3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine (PubChem CID 79050926) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
PubChem CID79050926
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC Name3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1cccc(F)c1F)N1CCCCCC1
InChIInChI=1S/C17H26F2N2/c1-17(2,21-10-5-3-4-6-11-21)15(20)12-13-8-7-9-14(18)16(13)19/h7-9,15H,3-6,10-12,20H2,1-2H3
InChIKeyLXOXGQJYNHORKR-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104794094
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
1-(3-chloro-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 102857722
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
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 104794095
1-(2,3-difluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79052980
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-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
CID 79050927

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine (CID 79050926) is 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine is CC(C)(C(N)Cc1cccc(F)c1F)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine?
The InChIKey is LXOXGQJYNHORKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-17(2,21-10-5-3-4-6-11-21)15(20)12-13-8-7-9-14(18)16(13)19/h7-9,15H,3-6,10-12,20H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine has a molecular weight of 296.40 g/mol, XLogP of 3.49, 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-(2,3-difluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79050926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).