N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride

C17H24Cl2N4 — CID 154912415

IUPACN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride
SMILESCC(NCC1[C@H]2CNC[C@@H]12)c1ccccc1-n1cccn1.Cl.Cl
InChIInChI=1S/C17H22N4.2ClH/c1-12(19-11-16-14-9-18-10-15(14)16)13-5-2-3-6-17(13)21-8-4-7-20-21;;/h2-8,12,14-16,18-19H,9-11H2,1H3;2*1H/t12?,14-,15+,16?;;
InChIKeyOIBNNDQLCGZPGG-FUFCGBKQSA-N
MW355.31 g/mol
LogP2.83
Rot. Bonds5

About N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride

N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride (PubChem CID 154912415) has the molecular formula C17H24Cl2N4 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride
PubChem CID154912415
Molecular FormulaC17H24Cl2N4
Molecular Weight355.31 g/mol
Exact Mass354.14
IUPAC NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride
SMILESCC(NCC1[C@H]2CNC[C@@H]12)c1ccccc1-n1cccn1.Cl.Cl
InChIInChI=1S/C17H22N4.2ClH/c1-12(19-11-16-14-9-18-10-15(14)16)13-5-2-3-6-17(13)21-8-4-7-20-21;;/h2-8,12,14-16,18-19H,9-11H2,1H3;2*1H/t12?,14-,15+,16?;;
InChIKeyOIBNNDQLCGZPGG-FUFCGBKQSA-N
XLogP2.83
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(2-pyrazol-1-ylphenyl)ethanamine
CID 43284732
N-(2-phenylethyl)-1-(2-pyrazol-1-ylphenyl)ethanamine
CID 71862790
N-propan-2-yl-2-[[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]amino]acetamide
CID 97085171
N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]cyclopentanamine
CID 95132547
N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119781688
(1S)-N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine
CID 97089159
1-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120550077
3-(2-methylpropyl)-N-[1-(2-pyrazol-1-ylphenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 133491457
N-ethyl-1-(2-pyrazol-1-ylphenyl)propan-1-amine
CID 112678294
1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole
CID 143730060
1-amino-N-[1-(2-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119322482
2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid
CID 122065751

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride?
The IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride (CID 154912415) is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride.
What is the SMILES notation for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride?
The canonical SMILES for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride is CC(NCC1[C@H]2CNC[C@@H]12)c1ccccc1-n1cccn1.Cl.Cl.
What is the InChIKey of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride?
The InChIKey is OIBNNDQLCGZPGG-FUFCGBKQSA-N. The full InChI is InChI=1S/C17H22N4.2ClH/c1-12(19-11-16-14-9-18-10-15(14)16)13-5-2-3-6-17(13)21-8-4-7-20-21;;/h2-8,12,14-16,18-19H,9-11H2,1H3;2*1H/t12?,14-,15+,16?;;.
What are the key properties of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride?
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride has a molecular weight of 355.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-(2-pyrazol-1-ylphenyl)ethanamine;dihydrochloride is sourced from PubChem (CID 154912415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).