2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine

C16H23F2N3 — CID 63150024

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
SMILESNCC(c1c(F)cccc1F)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23F2N3/c17-13-5-1-6-14(18)16(13)15(10-19)21-9-3-8-20-7-2-4-12(20)11-21/h1,5-6,12,15H,2-4,7-11,19H2
InChIKeyXCCWVOXILPAXOL-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.13
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine (PubChem CID 63150024) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
PubChem CID63150024
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
SMILESNCC(c1c(F)cccc1F)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23F2N3/c17-13-5-1-6-14(18)16(13)15(10-19)21-9-3-8-20-7-2-4-12(20)11-21/h1,5-6,12,15H,2-4,7-11,19H2
InChIKeyXCCWVOXILPAXOL-UHFFFAOYSA-N
XLogP2.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine with MolForge

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Related Compounds

2-(4-cyclopropylpiperazin-1-yl)-2-(2,6-difluorophenyl)ethanamine
CID 61440571
2-(2,6-difluorophenyl)-2-pyrrolidin-1-ylethanamine
CID 16791427
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63649279
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine
CID 63149837
(2S)-2-(2-chloro-6-fluorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]ethanamine
CID 124552537
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524407
2-(2-chloro-6-fluorophenyl)-2-(3-methoxypiperidin-1-yl)ethanamine
CID 102965128
2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
CID 114487914
2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986474
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(2-methylphenyl)ethanamine
CID 79940900
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine (CID 63150024) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine is NCC(c1c(F)cccc1F)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine?
The InChIKey is XCCWVOXILPAXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3/c17-13-5-1-6-14(18)16(13)15(10-19)21-9-3-8-20-7-2-4-12(20)11-21/h1,5-6,12,15H,2-4,7-11,19H2.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine has a molecular weight of 295.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine is sourced from PubChem (CID 63150024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).