(1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine

C17H26N4 — CID 98220456

IUPAC(1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](NC[C@@H]1C[C@H]2C=C[C@H]1C2)c1nnc2n1CCC2
InChIInChI=1S/C17H26N4/c1-11(2)16(17-20-19-15-4-3-7-21(15)17)18-10-14-9-12-5-6-13(14)8-12/h5-6,11-14,16,18H,3-4,7-10H2,1-2H3/t12-,13-,14-,16-/m0/s1
InChIKeyMCJNKSXKPUOTGY-YXWQFLTLSA-N
MW286.42 g/mol
LogP2.72
Rot. Bonds5

About (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine

(1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine (PubChem CID 98220456) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
PubChem CID98220456
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name(1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](NC[C@@H]1C[C@H]2C=C[C@H]1C2)c1nnc2n1CCC2
InChIInChI=1S/C17H26N4/c1-11(2)16(17-20-19-15-4-3-7-21(15)17)18-10-14-9-12-5-6-13(14)8-12/h5-6,11-14,16,18H,3-4,7-10H2,1-2H3/t12-,13-,14-,16-/m0/s1
InChIKeyMCJNKSXKPUOTGY-YXWQFLTLSA-N
XLogP2.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine with MolForge

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748037
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43783874
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 43783889
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43791290
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43791501
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43791503
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 43791507
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895807
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 61003876
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332408
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63332635
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine
CID 71922638

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The IUPAC name of (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine (CID 98220456) is (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The canonical SMILES for (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine is CC(C)[C@H](NC[C@@H]1C[C@H]2C=C[C@H]1C2)c1nnc2n1CCC2.
What is the InChIKey of (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The InChIKey is MCJNKSXKPUOTGY-YXWQFLTLSA-N. The full InChI is InChI=1S/C17H26N4/c1-11(2)16(17-20-19-15-4-3-7-21(15)17)18-10-14-9-12-5-6-13(14)8-12/h5-6,11-14,16,18H,3-4,7-10H2,1-2H3/t12-,13-,14-,16-/m0/s1.
What are the key properties of (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
(1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 98220456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).