[(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine

C21H25N5 — CID 120759516

IUPAC[(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCC(c1cn(-c2ccccc2)nn1)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H25N5/c1-16(21-15-26(24-23-21)19-10-6-3-7-11-19)25-13-18(12-22)20(14-25)17-8-4-2-5-9-17/h2-11,15-16,18,20H,12-14,22H2,1H3/t16?,18-,20+/m1/s1
InChIKeyLIAQUZXSYZDPGG-QDKIRNHSSA-N
MW347.47 g/mol
LogP3.00
Rot. Bonds5

About [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine

[(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 120759516) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine
PubChem CID120759516
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name[(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCC(c1cn(-c2ccccc2)nn1)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H25N5/c1-16(21-15-26(24-23-21)19-10-6-3-7-11-19)25-13-18(12-22)20(14-25)17-8-4-2-5-9-17/h2-11,15-16,18,20H,12-14,22H2,1H3/t16?,18-,20+/m1/s1
InChIKeyLIAQUZXSYZDPGG-QDKIRNHSSA-N
XLogP3.00
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-phenyl-1-(1-pyridin-3-ylethyl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759956
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563
[(3R,4R)-1-[1-(2,5-difluorophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758912
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759864
[(3R,4R)-4-phenyl-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 120766302
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759581
[(3R,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120759454
5-[1-(1-phenyltriazol-4-yl)ethyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 136520301
4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole
CID 97014497

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine (CID 120759516) is [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine is CC(c1cn(-c2ccccc2)nn1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is LIAQUZXSYZDPGG-QDKIRNHSSA-N. The full InChI is InChI=1S/C21H25N5/c1-16(21-15-26(24-23-21)19-10-6-3-7-11-19)25-13-18(12-22)20(14-25)17-8-4-2-5-9-17/h2-11,15-16,18,20H,12-14,22H2,1H3/t16?,18-,20+/m1/s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
[(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 347.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[1-(1-phenyltriazol-4-yl)ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120759516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).