N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C17H22N2 — CID 162797023

IUPACN-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccc1
InChIInChI=1S/C17H22N2/c1-2-15-13-19-9-8-16(15)10-17(19)12-18-11-14-6-4-3-5-7-14/h1,3-7,15-18H,8-13H2/t15-,16+,17-/m1/s1
InChIKeyUPXXGLNVNQUQQR-IXDOHACOSA-N
MW254.38 g/mol
LogP2.12
Rot. Bonds4

About N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 162797023) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID162797023
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC NameN-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccc1
InChIInChI=1S/C17H22N2/c1-2-15-13-19-9-8-16(15)10-17(19)12-18-11-14-6-4-3-5-7-14/h1,3-7,15-18H,8-13H2/t15-,16+,17-/m1/s1
InChIKeyUPXXGLNVNQUQQR-IXDOHACOSA-N
XLogP2.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
CID 11943560
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 73149516
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 11943430
4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
CID 73149528
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162816697
3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943418
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 11943530

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 162797023) is N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is UPXXGLNVNQUQQR-IXDOHACOSA-N. The full InChI is InChI=1S/C17H22N2/c1-2-15-13-19-9-8-16(15)10-17(19)12-18-11-14-6-4-3-5-7-14/h1,3-7,15-18H,8-13H2/t15-,16+,17-/m1/s1.
What are the key properties of N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 254.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 162797023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).