[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride

C15H23Cl2N5 — CID 120759423

IUPAC[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.Cn1ncnc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H21N5.2ClH/c1-19-15(17-11-18-19)10-20-8-13(7-16)14(9-20)12-5-3-2-4-6-12;;/h2-6,11,13-14H,7-10,16H2,1H3;2*1H/t13-,14+;;/m1../s1
InChIKeyLBNQAJNOGFJTAE-BQFBZIMZSA-N
MW344.29 g/mol
LogP1.83
Rot. Bonds4

About [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride

[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 120759423) has the molecular formula C15H23Cl2N5 and a molecular weight of 344.29 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID120759423
Molecular FormulaC15H23Cl2N5
Molecular Weight344.29 g/mol
Exact Mass343.13
IUPAC Name[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.Cn1ncnc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H21N5.2ClH/c1-19-15(17-11-18-19)10-20-8-13(7-16)14(9-20)12-5-3-2-4-6-12;;/h2-6,11,13-14H,7-10,16H2,1H3;2*1H/t13-,14+;;/m1../s1
InChIKeyLBNQAJNOGFJTAE-BQFBZIMZSA-N
XLogP1.83
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846709
[(3R,4R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769189
[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769175
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769803
[(3R,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120759454
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769359
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (CID 120759423) is [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is Cl.Cl.Cn1ncnc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is LBNQAJNOGFJTAE-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H21N5.2ClH/c1-19-15(17-11-18-19)10-20-8-13(7-16)14(9-20)12-5-3-2-4-6-12;;/h2-6,11,13-14H,7-10,16H2,1H3;2*1H/t13-,14+;;/m1../s1.
What are the key properties of [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 344.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120759423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).