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

C17H27FN2 — CID 79051816

IUPAC3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1cccc(F)c1)N1CCCCCC1
InChIInChI=1S/C17H27FN2/c1-17(2,20-10-5-3-4-6-11-20)16(19)13-14-8-7-9-15(18)12-14/h7-9,12,16H,3-6,10-11,13,19H2,1-2H3
InChIKeyOCMKOFHQWFDNMO-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.35
Rot. Bonds4

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

3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine (PubChem CID 79051816) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
PubChem CID79051816
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1cccc(F)c1)N1CCCCCC1
InChIInChI=1S/C17H27FN2/c1-17(2,20-10-5-3-4-6-11-20)16(19)13-14-8-7-9-15(18)12-14/h7-9,12,16H,3-6,10-11,13,19H2,1-2H3
InChIKeyOCMKOFHQWFDNMO-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

[1-(3-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239805
3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
CID 79050927
2-(azepan-1-yl)-1-(3-fluorophenyl)-2-methylpropan-1-amine
CID 79051086
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
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-(3,5-dimethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056550
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055879
1-(5-bromo-3-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104802895
N-ethyl-1-(3-fluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 79052240
5-(3-fluorophenyl)-4-methylpentan-2-amine
CID 64719620

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine (CID 79051816) is 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine is CC(C)(C(N)Cc1cccc(F)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine?
The InChIKey is OCMKOFHQWFDNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-17(2,20-10-5-3-4-6-11-20)16(19)13-14-8-7-9-15(18)12-14/h7-9,12,16H,3-6,10-11,13,19H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(3-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-(3-fluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79051816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).