2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine

C18H29N3 — CID 63149781

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine
SMILESCCNC(CN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C18H29N3/c1-2-19-18(16-8-4-3-5-9-16)15-20-11-7-13-21-12-6-10-17(21)14-20/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3
InChIKeyACMFLCKIVVKFFG-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.51
Rot. Bonds5

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine (PubChem CID 63149781) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine
PubChem CID63149781
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine
SMILESCCNC(CN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C18H29N3/c1-2-19-18(16-8-4-3-5-9-16)15-20-11-7-13-21-12-6-10-17(21)14-20/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3
InChIKeyACMFLCKIVVKFFG-UHFFFAOYSA-N
XLogP2.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine
CID 63150172
(1R)-N-ethyl-1-phenyl-2-pyrrolidin-1-ylethanamine;molecular hydrogen
CID 143114287
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 63149736
N-ethyl-2-(2-methyl-1,4-oxazepan-4-yl)-1-phenylethanamine
CID 62986930
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917318
N-ethyl-1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103495170
2-(4,4-dimethylazepan-1-yl)-N-ethyl-1-phenylethanamine
CID 65280974
2-(4-tert-butylpiperidin-1-yl)-N-ethyl-1-phenylethanamine
CID 63468213
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-ethyl-1-phenylethanamine
CID 82746306
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethylpentan-2-amine
CID 79938837

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)-N-ethyl-1-phenylethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine (CID 63149781) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine is CCNC(CN1CCCN2CCCC2C1)c1ccccc1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine?
The InChIKey is ACMFLCKIVVKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-2-19-18(16-8-4-3-5-9-16)15-20-11-7-13-21-12-6-10-17(21)14-20/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine has a molecular weight of 287.45 g/mol, XLogP of 2.51, 5 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)-N-ethyl-1-phenylethanamine is sourced from PubChem (CID 63149781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).