2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol

C15H21BrN2O — CID 82982960

IUPAC2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
SMILESCC1CN2CCCC2CN1Cc1cccc(Br)c1O
InChIInChI=1S/C15H21BrN2O/c1-11-8-17-7-3-5-13(17)10-18(11)9-12-4-2-6-14(16)15(12)19/h2,4,6,11,13,19H,3,5,7-10H2,1H3
InChIKeySUOHBQIPHRZCKV-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.82
Rot. Bonds2

About 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol

2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol (PubChem CID 82982960) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
PubChem CID82982960
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
SMILESCC1CN2CCCC2CN1Cc1cccc(Br)c1O
InChIInChI=1S/C15H21BrN2O/c1-11-8-17-7-3-5-13(17)10-18(11)9-12-4-2-6-14(16)15(12)19/h2,4,6,11,13,19H,3,5,7-10H2,1H3
InChIKeySUOHBQIPHRZCKV-UHFFFAOYSA-N
XLogP2.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 112553685
(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211253
2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
CID 107740382
[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79924464
4-amino-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 79940522
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187
(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604028
(3S)-2-[(2,6-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211191
2-[(2-bromophenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939682
(3R)-3-methyl-2-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211284
(3S,8aR)-3-methyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol (CID 82982960) is 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol is CC1CN2CCCC2CN1Cc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol?
The InChIKey is SUOHBQIPHRZCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11-8-17-7-3-5-13(17)10-18(11)9-12-4-2-6-14(16)15(12)19/h2,4,6,11,13,19H,3,5,7-10H2,1H3.
What are the key properties of 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol?
2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol has a molecular weight of 325.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol is sourced from PubChem (CID 82982960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).