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

C16H25N3O — CID 80735103

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C16H25N3O/c1-2-20-16-10-13(17)9-15(11-16)19-8-4-7-18-6-3-5-14(18)12-19/h9-11,14H,2-8,12,17H2,1H3
InChIKeyXEDIDBPOEXNUQV-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.34
Rot. Bonds3

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline (PubChem CID 80735103) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
PubChem CID80735103
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C16H25N3O/c1-2-20-16-10-13(17)9-15(11-16)19-8-4-7-18-6-3-5-14(18)12-19/h9-11,14H,2-8,12,17H2,1H3
InChIKeyXEDIDBPOEXNUQV-UHFFFAOYSA-N
XLogP2.34
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Ethoxyphenyl)-piperazine
CID 14519634
2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine
CID 122182203
2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine
CID 122182204
2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
CID 122182206
2-[2,3-difluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
CID 122182207
2-Pyrrolidinemethanamine, 1-(3-methoxyphenyl)-, monohydrochloride, (+-)-
CID 3072393
1-(3-Methoxyphenyl)pyrrolidin-3-amine
CID 43315493
(3S)-N-(oxan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 124255908
N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline
CID 69242280
N-(2-pyrrolidin-1-ylethyl)-3-(2,2,2-trifluoroethoxy)aniline
CID 69245466
1-(2-Fluoro-5-methoxyphenyl)-1,4-diazepane
CID 80219758
1-[4-amino-3-(2-fluoroethoxy)phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 147633023

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline (CID 80735103) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline is CCOc1cc(N)cc(N2CCCN3CCCC3C2)c1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline?
The InChIKey is XEDIDBPOEXNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-20-16-10-13(17)9-15(11-16)19-8-4-7-18-6-3-5-14(18)12-19/h9-11,14H,2-8,12,17H2,1H3.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline has a molecular weight of 275.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline is sourced from PubChem (CID 80735103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).