(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine

C16H25FN2 — CID 79005160

IUPAC(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCCC(C)(C)CC2)c(F)c1
InChIInChI=1S/C16H25FN2/c1-12(18)13-5-6-15(14(17)11-13)19-9-4-7-16(2,3)8-10-19/h5-6,11-12H,4,7-10,18H2,1-3H3/t12-/m0/s1
InChIKeyDYFZIFHSGRAUJJ-LBPRGKRZSA-N
MW264.39 g/mol
LogP3.86
Rot. Bonds2

About (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine

(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine (PubChem CID 79005160) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine
PubChem CID79005160
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCCC(C)(C)CC2)c(F)c1
InChIInChI=1S/C16H25FN2/c1-12(18)13-5-6-15(14(17)11-13)19-9-4-7-16(2,3)8-10-19/h5-6,11-12H,4,7-10,18H2,1-3H3/t12-/m0/s1
InChIKeyDYFZIFHSGRAUJJ-LBPRGKRZSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
CID 112758006
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-methylpiperidin-3-ol
CID 104876734
1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
CID 65281352
(1R)-1-(3-fluoro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 28787551
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]piperidin-3-ol
CID 78934869
1-[4-(1-aminoethyl)-2-fluorophenyl]piperidin-3-ol
CID 61434717
(1R)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-fluorophenyl]ethanamine
CID 113335787
[1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperidin-4-yl]methanol
CID 78936152
(1R)-1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 55216383
(1R)-1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-fluorophenyl]ethanamine
CID 63369044
1-[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]ethanamine
CID 43584596

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine (CID 79005160) is (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine is C[C@H](N)c1ccc(N2CCCC(C)(C)CC2)c(F)c1.
What is the InChIKey of (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine?
The InChIKey is DYFZIFHSGRAUJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25FN2/c1-12(18)13-5-6-15(14(17)11-13)19-9-4-7-16(2,3)8-10-19/h5-6,11-12H,4,7-10,18H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine?
(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine has a molecular weight of 264.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 79005160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).