2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine

C16H25FN2 — CID 106532861

IUPAC2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine
SMILESCC1(C)CCCN(c2cc(F)cc(CCN)c2)CC1
InChIInChI=1S/C16H25FN2/c1-16(2)5-3-8-19(9-6-16)15-11-13(4-7-18)10-14(17)12-15/h10-12H,3-9,18H2,1-2H3
InChIKeyMNKUPXLKYVGVDR-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine

2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine (PubChem CID 106532861) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine
PubChem CID106532861
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine
SMILESCC1(C)CCCN(c2cc(F)cc(CCN)c2)CC1
InChIInChI=1S/C16H25FN2/c1-16(2)5-3-8-19(9-6-16)15-11-13(4-7-18)10-14(17)12-15/h10-12H,3-9,18H2,1-2H3
InChIKeyMNKUPXLKYVGVDR-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
2-[3-(4-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 106532762
[3-(3,3-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methanamine
CID 102814167
2-[3-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]ethanamine
CID 106532877
(3-fluoro-5-pyrrolidin-1-ylphenyl)methanamine
CID 102813283
2-[3-(2-ethylmorpholin-4-yl)-5-fluorophenyl]ethanamine
CID 106532256
2-[2-(4,4-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63784618
[3-(4,4-diethylpiperidin-1-yl)-5-fluorophenyl]methanol
CID 106529884
N-[[3-(3,3-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 106532936
[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine
CID 114035391
[4-(4,4-dimethylazepan-1-yl)-2-pyridinyl]methanamine
CID 65283213
1-[3-(chloromethyl)-5-fluorophenyl]azocane
CID 106530289

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine?
The IUPAC name of 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine (CID 106532861) is 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine?
The canonical SMILES for 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine is CC1(C)CCCN(c2cc(F)cc(CCN)c2)CC1.
What is the InChIKey of 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine?
The InChIKey is MNKUPXLKYVGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-16(2)5-3-8-19(9-6-16)15-11-13(4-7-18)10-14(17)12-15/h10-12H,3-9,18H2,1-2H3.
What are the key properties of 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine?
2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine has a molecular weight of 264.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 106532861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).