3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine

C17H26F2N2 — CID 79051217

IUPAC3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1cc(F)ccc1F)N1CCCCCC1
InChIInChI=1S/C17H26F2N2/c1-17(2,21-9-5-3-4-6-10-21)16(20)12-13-11-14(18)7-8-15(13)19/h7-8,11,16H,3-6,9-10,12,20H2,1-2H3
InChIKeyJANNWGSFWCNBFQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.49
Rot. Bonds4

About 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine

3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine (PubChem CID 79051217) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
PubChem CID79051217
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC Name3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1cc(F)ccc1F)N1CCCCCC1
InChIInChI=1S/C17H26F2N2/c1-17(2,21-9-5-3-4-6-10-21)16(20)12-13-11-14(18)7-8-15(13)19/h7-8,11,16H,3-6,9-10,12,20H2,1-2H3
InChIKeyJANNWGSFWCNBFQ-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
3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
CID 79051816
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104794094
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056042
[1-(5-fluoro-2-methylphenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105377853
3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
CID 79050927
1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078
1-(2,5-difluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-amine
CID 79065070
[1-(4-fluoro-2-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-yl]hydrazine
CID 105239692
1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79069321
1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
CID 102619055

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine (CID 79051217) is 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine is CC(C)(C(N)Cc1cc(F)ccc1F)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine?
The InChIKey is JANNWGSFWCNBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-17(2,21-9-5-3-4-6-10-21)16(20)12-13-11-14(18)7-8-15(13)19/h7-8,11,16H,3-6,9-10,12,20H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(2,5-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-(2,5-difluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79051217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).