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

C13H27N3O — CID 55165795

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCN1CCCN2CCCC2C1
InChIInChI=1S/C13H27N3O/c1-17-11-6-14-5-10-15-7-3-9-16-8-2-4-13(16)12-15/h13-14H,2-12H2,1H3
InChIKeyCVCKNZUWEWABMJ-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.39
Rot. Bonds6

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine (PubChem CID 55165795) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
PubChem CID55165795
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCN1CCCN2CCCC2C1
InChIInChI=1S/C13H27N3O/c1-17-11-6-14-5-10-15-7-3-9-16-8-2-4-13(16)12-15/h13-14H,2-12H2,1H3
InChIKeyCVCKNZUWEWABMJ-UHFFFAOYSA-N
XLogP0.39
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 79936511
N-(2-methoxyethyl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 62575106
3-methoxy-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]propan-1-amine
CID 63167922
N-(2-methoxyethyl)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 55158579
2-[2-(2-methoxyethoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79885800
2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114129851
N-(2-methoxyethyl)-2-(3-methoxypyrrolidin-1-yl)ethanamine
CID 103534749
3-ethoxy-N-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]propan-1-amine
CID 55158969
2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
N-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]pentan-2-amine
CID 63151207
4-ethoxy-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]butan-1-amine
CID 63167841
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080

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-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine (CID 55165795) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)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)-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine is COCCNCCN1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine?
The InChIKey is CVCKNZUWEWABMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-17-11-6-14-5-10-15-7-3-9-16-8-2-4-13(16)12-15/h13-14H,2-12H2,1H3.
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-(2-methoxyethyl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine has a molecular weight of 241.38 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 55165795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).