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

C16H21BrN2O2 — CID 112728524

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESBrc1cc(CNC2CCN3CCCC3C2)cc2c1OCO2
InChIInChI=1S/C16H21BrN2O2/c17-14-6-11(7-15-16(14)21-10-20-15)9-18-12-3-5-19-4-1-2-13(19)8-12/h6-7,12-13,18H,1-5,8-10H2
InChIKeyPOYMBRYGKPUGPK-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.89
Rot. Bonds3

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

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 112728524) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID112728524
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESBrc1cc(CNC2CCN3CCCC3C2)cc2c1OCO2
InChIInChI=1S/C16H21BrN2O2/c17-14-6-11(7-15-16(14)21-10-20-15)9-18-12-3-5-19-4-1-2-13(19)8-12/h6-7,12-13,18H,1-5,8-10H2
InChIKeyPOYMBRYGKPUGPK-UHFFFAOYSA-N
XLogP2.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 83235904
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 115593290
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol
CID 78916565
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine
CID 61210655
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
CID 103260544
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylcyclohexan-1-amine
CID 64743162
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(4-fluorophenyl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-amine
CID 156782389

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 112728524) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is Brc1cc(CNC2CCN3CCCC3C2)cc2c1OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is POYMBRYGKPUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-14-6-11(7-15-16(14)21-10-20-15)9-18-12-3-5-19-4-1-2-13(19)8-12/h6-7,12-13,18H,1-5,8-10H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 353.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 112728524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).