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

C16H24N2O — CID 78941146

IUPAC(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H24N2O/c1-13(19)15-7-2-3-8-16(15)18-11-5-10-17-9-4-6-14(17)12-18/h2-3,7-8,13-14,19H,4-6,9-12H2,1H3/t13-,14?/m1/s1
InChIKeyBNDHDKYCTQJXNC-KWCCSABGSA-N
MW260.38 g/mol
LogP2.41
Rot. Bonds2

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

(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol (PubChem CID 78941146) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
PubChem CID78941146
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H24N2O/c1-13(19)15-7-2-3-8-16(15)18-11-5-10-17-9-4-6-14(17)12-18/h2-3,7-8,13-14,19H,4-6,9-12H2,1H3/t13-,14?/m1/s1
InChIKeyBNDHDKYCTQJXNC-KWCCSABGSA-N
XLogP2.41
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63370963
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
(1R)-1-[2-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 55183213
1-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79931487
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
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CID 63372106
(1S)-1-[2-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63610426
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]-N-methylmethanamine
CID 63150727
(1R)-1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 103942831
(1R)-1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]propan-1-amine
CID 103959029

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol (CID 78941146) is (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol is C[C@@H](O)c1ccccc1N1CCCN2CCCC2C1.
What is the InChIKey of (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol?
The InChIKey is BNDHDKYCTQJXNC-KWCCSABGSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13(19)15-7-2-3-8-16(15)18-11-5-10-17-9-4-6-14(17)12-18/h2-3,7-8,13-14,19H,4-6,9-12H2,1H3/t13-,14?/m1/s1.
What are the key properties of (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol?
(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol has a molecular weight of 260.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol is sourced from PubChem (CID 78941146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).