N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C17H21BrN2O — CID 60782101

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESC#CCOc1ccc(Br)cc1CNC1CCN2CCCC12
InChIInChI=1S/C17H21BrN2O/c1-2-10-21-17-6-5-14(18)11-13(17)12-19-15-7-9-20-8-3-4-16(15)20/h1,5-6,11,15-16,19H,3-4,7-10,12H2
InChIKeyULIJPUIQHLFWNU-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.79
Rot. Bonds5

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 60782101) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID60782101
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESC#CCOc1ccc(Br)cc1CNC1CCN2CCCC12
InChIInChI=1S/C17H21BrN2O/c1-2-10-21-17-6-5-14(18)11-13(17)12-19-15-7-9-20-8-3-4-16(15)20/h1,5-6,11,15-16,19H,3-4,7-10,12H2
InChIKeyULIJPUIQHLFWNU-UHFFFAOYSA-N
XLogP2.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
N-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 103792591
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
CID 82725346
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861454
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
N-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958335
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967491
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
CID 61390738
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 60782101) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is C#CCOc1ccc(Br)cc1CNC1CCN2CCCC12.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is ULIJPUIQHLFWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-2-10-21-17-6-5-14(18)11-13(17)12-19-15-7-9-20-8-3-4-16(15)20/h1,5-6,11,15-16,19H,3-4,7-10,12H2.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 349.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 60782101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).