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

C17H26N2O — CID 63150644

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C17H26N2O/c1-14-5-7-15(8-6-14)17(20)13-18-9-3-11-19-10-2-4-16(19)12-18/h5-8,16-17,20H,2-4,9-13H2,1H3
InChIKeyPYPBDWYOIDWZLI-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.20
Rot. Bonds3

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol (PubChem CID 63150644) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol
PubChem CID63150644
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C17H26N2O/c1-14-5-7-15(8-6-14)17(20)13-18-9-3-11-19-10-2-4-16(19)12-18/h5-8,16-17,20H,2-4,9-13H2,1H3
InChIKeyPYPBDWYOIDWZLI-UHFFFAOYSA-N
XLogP2.20
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.20
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)-1-(4-methylphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-methoxyphenyl)ethanol
CID 115824259
1-(4-aminophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanol
CID 63171581
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
2-(4-ethyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanol
CID 111476786
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
CID 63169530
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-aminophenyl)ethanol
CID 79940161
(1S)-1-(2-chlorophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanol
CID 100836996
1-(2-fluorophenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 110898564
ethyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-3-yl]carbamate
CID 111476618
2-(3-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanol
CID 54944272
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

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)-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol (CID 63150644) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)CN2CCCN3CCCC3C2)cc1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol?
The InChIKey is PYPBDWYOIDWZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-5-7-15(8-6-14)17(20)13-18-9-3-11-19-10-2-4-16(19)12-18/h5-8,16-17,20H,2-4,9-13H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol has a molecular weight of 274.41 g/mol, XLogP of 2.20, 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)-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 63150644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).