2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol

C16H23BrN2O — CID 115903877

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
SMILESCc1cc(Br)cc(CN2CCCN3CCCC3C2)c1O
InChIInChI=1S/C16H23BrN2O/c1-12-8-14(17)9-13(16(12)20)10-18-5-3-7-19-6-2-4-15(19)11-18/h8-9,15,20H,2-7,10-11H2,1H3
InChIKeyKWBKOMBTDCOSKZ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.13
Rot. Bonds2

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol (PubChem CID 115903877) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
PubChem CID115903877
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
SMILESCc1cc(Br)cc(CN2CCCN3CCCC3C2)c1O
InChIInChI=1S/C16H23BrN2O/c1-12-8-14(17)9-13(16(12)20)10-18-5-3-7-19-6-2-4-15(19)11-18/h8-9,15,20H,2-7,10-11H2,1H3
InChIKeyKWBKOMBTDCOSKZ-UHFFFAOYSA-N
XLogP3.13
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.13
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

4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
CID 115904024
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
CID 112553312
4-bromo-2-[(2-ethylmorpholin-4-yl)methyl]-6-methylphenol
CID 112553400
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol
CID 112553412
4-bromo-2-methyl-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 112553577
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263

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-ylmethyl)-4-bromo-6-methylphenol?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol (CID 115903877) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol is Cc1cc(Br)cc(CN2CCCN3CCCC3C2)c1O.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol?
The InChIKey is KWBKOMBTDCOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12-8-14(17)9-13(16(12)20)10-18-5-3-7-19-6-2-4-15(19)11-18/h8-9,15,20H,2-7,10-11H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol has a molecular weight of 339.28 g/mol, XLogP of 3.13, 2 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-ylmethyl)-4-bromo-6-methylphenol is sourced from PubChem (CID 115903877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).