2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H26N2O — CID 49235633

IUPAC2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cccc(OCCN2CCCN3CCCC3C2)c1
InChIInChI=1S/C17H26N2O/c1-15-5-2-7-17(13-15)20-12-11-18-8-4-10-19-9-3-6-16(19)14-18/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3
InChIKeyJLOJUHGJCLXDBA-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.54
Rot. Bonds4

About 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 49235633) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID49235633
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cccc(OCCN2CCCN3CCCC3C2)c1
InChIInChI=1S/C17H26N2O/c1-15-5-2-7-17(13-15)20-12-11-18-8-4-10-19-9-3-6-16(19)14-18/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3
InChIKeyJLOJUHGJCLXDBA-UHFFFAOYSA-N
XLogP2.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-[2-(3-methylphenoxy)ethyl]piperidin-3-yl]ethanol
CID 94409239
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
3-methyl-2-[2-(3-methylphenoxy)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992273
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235631
1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane
CID 52690010
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
CID 63151310
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
(3S)-3-methyl-1-[2-(3-methylphenoxy)ethyl]piperazine
CID 51980514
1-[1-[3-(3-methylphenoxy)propyl]azetidin-3-yl]piperazine
CID 66195592
2-methyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 134055131

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 49235633) is 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cccc(OCCN2CCCN3CCCC3C2)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is JLOJUHGJCLXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-15-5-2-7-17(13-15)20-12-11-18-8-4-10-19-9-3-6-16(19)14-18/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3.
What are the key properties of 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 274.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 49235633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).