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

C17H26FN3 — CID 63649279

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)N2CCCN3CCCC3C2)cc1F
InChIInChI=1S/C17H26FN3/c1-13-5-6-14(10-16(13)18)17(11-19)21-9-3-8-20-7-2-4-15(20)12-21/h5-6,10,15,17H,2-4,7-9,11-12,19H2,1H3
InChIKeyKZZOIVDYJWLLHG-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.30
Rot. Bonds3

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine (PubChem CID 63649279) has the molecular formula C17H26FN3 and a molecular weight of 291.41 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-(3-fluoro-4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
PubChem CID63649279
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)N2CCCN3CCCC3C2)cc1F
InChIInChI=1S/C17H26FN3/c1-13-5-6-14(10-16(13)18)17(11-19)21-9-3-8-20-7-2-4-15(20)12-21/h5-6,10,15,17H,2-4,7-9,11-12,19H2,1H3
InChIKeyKZZOIVDYJWLLHG-UHFFFAOYSA-N
XLogP2.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.30
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-(3-fluoro-4-methylphenyl)ethanamine with MolForge

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Related Compounds

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
2-(4-bromo-3-methylphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
CID 66472651
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524407
2-(3,5-dimethylpiperidin-1-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63645052
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114937154
2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 63649121
2-(3,4-dimethylphenyl)-2-(3-methoxypiperidin-1-yl)ethanamine
CID 102965080
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(2-methylphenyl)ethanamine
CID 79940900
2-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 63171544
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 79941110
2-(3,4-difluorophenyl)-2-(3-methylpyrrolidin-1-yl)ethanamine
CID 61225182
2-(3-chloro-4-methylphenyl)-2-(3-ethoxypiperidin-1-yl)ethanamine
CID 106817344

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-(3-fluoro-4-methylphenyl)ethanamine?
The IUPAC name of 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) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine is Cc1ccc(C(CN)N2CCCN3CCCC3C2)cc1F.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine?
The InChIKey is KZZOIVDYJWLLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c1-13-5-6-14(10-16(13)18)17(11-19)21-9-3-8-20-7-2-4-15(20)12-21/h5-6,10,15,17H,2-4,7-9,11-12,19H2,1H3.
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-(3-fluoro-4-methylphenyl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine has a molecular weight of 291.41 g/mol, XLogP of 2.30, 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-(3-fluoro-4-methylphenyl)ethanamine is sourced from PubChem (CID 63649279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).