1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine

C24H31N5 — CID 125114753

IUPAC1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1
InChIInChI=1S/C24H31N5/c1-3-28-14-8-13-22(28)16-25-17-23-24(21-11-5-4-6-12-21)27-29(26-23)18-20-10-7-9-19(2)15-20/h4-7,9-12,15,22,25H,3,8,13-14,16-18H2,1-2H3/t22-/m1/s1
InChIKeyWABDPFYZIQIFSP-JOCHJYFZSA-N
MW389.55 g/mol
LogP3.88
Rot. Bonds8

About 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine

1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine (PubChem CID 125114753) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
PubChem CID125114753
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC Name1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1
InChIInChI=1S/C24H31N5/c1-3-28-14-8-13-22(28)16-25-17-23-24(21-11-5-4-6-12-21)27-29(26-23)18-20-10-7-9-19(2)15-20/h4-7,9-12,15,22,25H,3,8,13-14,16-18H2,1-2H3/t22-/m1/s1
InChIKeyWABDPFYZIQIFSP-JOCHJYFZSA-N
XLogP3.88
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 124797324
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124800161
(2S)-1-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124801639
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51986497
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
2-methyl-N-[[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62579834
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
CID 51627856
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 125144966
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124814533
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine (CID 125114753) is 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine is CCN1CCC[C@@H]1CNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1.
What is the InChIKey of 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
The InChIKey is WABDPFYZIQIFSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N5/c1-3-28-14-8-13-22(28)16-25-17-23-24(21-11-5-4-6-12-21)27-29(26-23)18-20-10-7-9-19(2)15-20/h4-7,9-12,15,22,25H,3,8,13-14,16-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine has a molecular weight of 389.55 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine is sourced from PubChem (CID 125114753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).