N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C16H23BrN2 — CID 115876037

IUPACN-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCc1ccc(CNC2CCN3CCCCC23)cc1Br
InChIInChI=1S/C16H23BrN2/c1-12-5-6-13(10-14(12)17)11-18-15-7-9-19-8-3-2-4-16(15)19/h5-6,10,15-16,18H,2-4,7-9,11H2,1H3
InChIKeyHYQVBHUYGMMPRB-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.47
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 115876037) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID115876037
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCc1ccc(CNC2CCN3CCCCC23)cc1Br
InChIInChI=1S/C16H23BrN2/c1-12-5-6-13(10-14(12)17)11-18-15-7-9-19-8-3-2-4-16(15)19/h5-6,10,15-16,18H,2-4,7-9,11H2,1H3
InChIKeyHYQVBHUYGMMPRB-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine with MolForge

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Related Compounds

N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 62095806
N-[(4-tert-butylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694267
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82852969
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile
CID 43694345
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 62096160
N-[(3-methylfuran-2-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 115652214
N-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 103792591
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
CID 61390738
N-[(3-propoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958213
N-[(3-bromo-4-methylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 105401525

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 115876037) is N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is Cc1ccc(CNC2CCN3CCCCC23)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is HYQVBHUYGMMPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-12-5-6-13(10-14(12)17)11-18-15-7-9-19-8-3-2-4-16(15)19/h5-6,10,15-16,18H,2-4,7-9,11H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 323.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 115876037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).