1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine

C22H27N5 — CID 167875395

IUPAC1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESc1ccc(CCN2CCC(CNC(c3ccccc3)c3ncn[nH]3)C2)cc1
InChIInChI=1S/C22H27N5/c1-3-7-18(8-4-1)11-13-27-14-12-19(16-27)15-23-21(22-24-17-25-26-22)20-9-5-2-6-10-20/h1-10,17,19,21,23H,11-16H2,(H,24,25,26)
InChIKeyARBITXADIREBQY-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.05
Rot. Bonds8

About 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine

1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 167875395) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID167875395
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESc1ccc(CCN2CCC(CNC(c3ccccc3)c3ncn[nH]3)C2)cc1
InChIInChI=1S/C22H27N5/c1-3-7-18(8-4-1)11-13-27-14-12-19(16-27)15-23-21(22-24-17-25-26-22)20-9-5-2-6-10-20/h1-10,17,19,21,23H,11-16H2,(H,24,25,26)
InChIKeyARBITXADIREBQY-UHFFFAOYSA-N
XLogP3.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine with MolForge

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Related Compounds

1-(2-phenylethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-3-amine
CID 103952918
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
1-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 120970589
1-phenyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethanol
CID 110901793
(2S)-2-[[1-(2-phenylethyl)piperidin-4-yl]methylamino]propan-1-ol
CID 95130314
(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081520
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 120565090
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111523428

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine (CID 167875395) is 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine is c1ccc(CCN2CCC(CNC(c3ccccc3)c3ncn[nH]3)C2)cc1.
What is the InChIKey of 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is ARBITXADIREBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-3-7-18(8-4-1)11-13-27-14-12-19(16-27)15-23-21(22-24-17-25-26-22)20-9-5-2-6-10-20/h1-10,17,19,21,23H,11-16H2,(H,24,25,26).
What are the key properties of 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine?
1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 361.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 167875395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).