1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine

C17H27FN2 — CID 63795206

IUPAC1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCCC(C)CC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-3-15(19)11-14-6-7-17(16(18)12-14)20-9-4-5-13(2)8-10-20/h6-7,12-13,15H,3-5,8-11,19H2,1-2H3
InChIKeyXRLDXLFHDMHHNK-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.73
Rot. Bonds4

About 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine

1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine (PubChem CID 63795206) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine
PubChem CID63795206
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCCC(C)CC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-3-15(19)11-14-6-7-17(16(18)12-14)20-9-4-5-13(2)8-10-20/h6-7,12-13,15H,3-5,8-11,19H2,1-2H3
InChIKeyXRLDXLFHDMHHNK-UHFFFAOYSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine (CID 63795206) is 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(N2CCCC(C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine?
The InChIKey is XRLDXLFHDMHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-3-15(19)11-14-6-7-17(16(18)12-14)20-9-4-5-13(2)8-10-20/h6-7,12-13,15H,3-5,8-11,19H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine?
1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 63795206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).