1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine

C17H27FN2 — CID 43830467

IUPAC1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)C(N)(CN1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C17H27FN2/c1-14(2)17(19,15-7-9-16(18)10-8-15)13-20-11-5-3-4-6-12-20/h7-10,14H,3-6,11-13,19H2,1-2H3
InChIKeyUPBDCOIPYNIJTL-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.51
Rot. Bonds4

About 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine

1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine (PubChem CID 43830467) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine
PubChem CID43830467
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)C(N)(CN1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C17H27FN2/c1-14(2)17(19,15-7-9-16(18)10-8-15)13-20-11-5-3-4-6-12-20/h7-10,14H,3-6,11-13,19H2,1-2H3
InChIKeyUPBDCOIPYNIJTL-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine (CID 43830467) is 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine is CC(C)C(N)(CN1CCCCCC1)c1ccc(F)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The InChIKey is UPBDCOIPYNIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-14(2)17(19,15-7-9-16(18)10-8-15)13-20-11-5-3-4-6-12-20/h7-10,14H,3-6,11-13,19H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine has a molecular weight of 278.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 43830467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).