3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine

C18H29FN2 — CID 79051510

IUPAC3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ccccc1F)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H29FN2/c1-18(2,21-12-8-4-5-9-13-21)17(20-3)14-15-10-6-7-11-16(15)19/h6-7,10-11,17,20H,4-5,8-9,12-14H2,1-3H3
InChIKeyMGTFPIDPASSSAJ-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.61
Rot. Bonds5

About 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine

3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine (PubChem CID 79051510) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
PubChem CID79051510
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ccccc1F)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H29FN2/c1-18(2,21-12-8-4-5-9-13-21)17(20-3)14-15-10-6-7-11-16(15)19/h6-7,10-11,17,20H,4-5,8-9,12-14H2,1-3H3
InChIKeyMGTFPIDPASSSAJ-UHFFFAOYSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.61
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-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
CID 102619055
[1-(2-bromophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239989
N-ethyl-1-(2-fluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 79051761
1-(2-fluorophenyl)-N,3-dimethyl-3-morpholin-4-ylpentan-2-amine
CID 79057627
3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine
CID 79052539
1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055889
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
N,3-dimethyl-3-piperidin-1-yl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 79052008
1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051250
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051277
2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile
CID 84751667

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine (CID 79051510) is 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine is CNC(Cc1ccccc1F)C(C)(C)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine?
The InChIKey is MGTFPIDPASSSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-18(2,21-12-8-4-5-9-13-21)17(20-3)14-15-10-6-7-11-16(15)19/h6-7,10-11,17,20H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine?
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine has a molecular weight of 292.44 g/mol, XLogP of 3.61, 5 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)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 79051510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).