2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol

C15H21BrN2O — CID 78916565

IUPAC2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNC1CCN2CCCC2C1
InChIInChI=1S/C15H21BrN2O/c16-14-5-1-3-11(15(14)19)10-17-12-6-8-18-7-2-4-13(18)9-12/h1,3,5,12-13,17,19H,2,4,6-10H2
InChIKeyHKDGIJYNKBDKLU-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.87
Rot. Bonds3

About 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol

2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol (PubChem CID 78916565) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol
PubChem CID78916565
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNC1CCN2CCCC2C1
InChIInChI=1S/C15H21BrN2O/c16-14-5-1-3-11(15(14)19)10-17-12-6-8-18-7-2-4-13(18)9-12/h1,3,5,12-13,17,19H,2,4,6-10H2
InChIKeyHKDGIJYNKBDKLU-UHFFFAOYSA-N
XLogP2.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol with MolForge

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728549
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
CID 103260544
N-(quinolin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728504
N-[(2-propan-2-yloxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728521
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
CID 61390738
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-4-methylphenol
CID 78959743
N-[(3-bromo-4-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 83235904
(7R,8aS)-N-[[2-[ethyl(methyl)amino]phenyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 124855746
2-bromo-6-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696332
N-[(2-chloro-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 106863004
N-[(1-methylindol-3-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 107236024
N-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 78916571

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol?
The IUPAC name of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol (CID 78916565) is 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol.
What is the SMILES notation for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol?
The canonical SMILES for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol is Oc1c(Br)cccc1CNC1CCN2CCCC2C1.
What is the InChIKey of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol?
The InChIKey is HKDGIJYNKBDKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-14-5-1-3-11(15(14)19)10-17-12-6-8-18-7-2-4-13(18)9-12/h1,3,5,12-13,17,19H,2,4,6-10H2.
What are the key properties of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol?
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol has a molecular weight of 325.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol is sourced from PubChem (CID 78916565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).