2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine

C18H29FN2 — CID 107521429

IUPAC2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine
SMILESCC(C)(C)C1CCCN(CC(N)c2cccc(F)c2)CC1
InChIInChI=1S/C18H29FN2/c1-18(2,3)15-7-5-10-21(11-9-15)13-17(20)14-6-4-8-16(19)12-14/h4,6,8,12,15,17H,5,7,9-11,13,20H2,1-3H3
InChIKeyASIBMAUNKUAVEC-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine

2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine (PubChem CID 107521429) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine
PubChem CID107521429
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine
SMILESCC(C)(C)C1CCCN(CC(N)c2cccc(F)c2)CC1
InChIInChI=1S/C18H29FN2/c1-18(2,3)15-7-5-10-21(11-9-15)13-17(20)14-6-4-8-16(19)12-14/h4,6,8,12,15,17H,5,7,9-11,13,20H2,1-3H3
InChIKeyASIBMAUNKUAVEC-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine with MolForge

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Related Compounds

1-(3-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 107521219
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107520322
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
1-(3-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethanamine
CID 107519754
1-(3-fluorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 107521089
2-(3-tert-butylpyrrolidin-1-yl)-1-(4-fluorophenyl)ethanamine
CID 107521966
2-(3-tert-butylpyrrolidin-1-yl)-1-(3,4-difluorophenyl)ethanamine
CID 107521958
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107522123
1-(3-fluorophenyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 62643218
1-(3-methoxyphenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55249009
1-(3-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]propan-1-amine
CID 106589034
1-phenyl-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
CID 63771038

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine?
The IUPAC name of 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine (CID 107521429) is 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine is CC(C)(C)C1CCCN(CC(N)c2cccc(F)c2)CC1.
What is the InChIKey of 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine?
The InChIKey is ASIBMAUNKUAVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-18(2,3)15-7-5-10-21(11-9-15)13-17(20)14-6-4-8-16(19)12-14/h4,6,8,12,15,17H,5,7,9-11,13,20H2,1-3H3.
What are the key properties of 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine?
2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine has a molecular weight of 292.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepan-1-yl)-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 107521429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).