(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine

C23H37N5 — CID 71048627

IUPAC(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine
SMILESCCC(CC1CCCN1CC[C@H](N)c1ccccc1)n1c(C)nnc1C(C)C
InChIInChI=1S/C23H37N5/c1-5-20(28-18(4)25-26-23(28)17(2)3)16-21-12-9-14-27(21)15-13-22(24)19-10-7-6-8-11-19/h6-8,10-11,17,20-22H,5,9,12-16,24H2,1-4H3/t20?,21?,22-/m0/s1
InChIKeyJDIQPNMIMQBIFM-HRTMPFAESA-N
MW383.58 g/mol
LogP4.61
Rot. Bonds9

About (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine

(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine (PubChem CID 71048627) has the molecular formula C23H37N5 and a molecular weight of 383.58 g/mol. Its IUPAC name is (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine
PubChem CID71048627
Molecular FormulaC23H37N5
Molecular Weight383.58 g/mol
Exact Mass383.30
IUPAC Name(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine
SMILESCCC(CC1CCCN1CC[C@H](N)c1ccccc1)n1c(C)nnc1C(C)C
InChIInChI=1S/C23H37N5/c1-5-20(28-18(4)25-26-23(28)17(2)3)16-21-12-9-14-27(21)15-13-22(24)19-10-7-6-8-11-19/h6-8,10-11,17,20-22H,5,9,12-16,24H2,1-4H3/t20?,21?,22-/m0/s1
InChIKeyJDIQPNMIMQBIFM-HRTMPFAESA-N
XLogP4.61
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-N-[(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropyl]butanamide
CID 59118767
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-amine
CID 104690312
(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
3-(2-ethylpyrrolidin-1-yl)-1-(4-fluorophenyl)propan-1-amine
CID 62645120
1-(3-chlorophenyl)-3-(2-ethylpyrrolidin-1-yl)propan-1-amine
CID 55098305
[1-[3-amino-3-(2-methylphenyl)propyl]pyrrolidin-2-yl]methanol
CID 62629452
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-ol
CID 104692074
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(2-methylphenyl)propan-1-amine
CID 62888334
[1-(2,2-diphenylethyl)pyrrolidin-2-yl]methanamine
CID 107292865
4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane
CID 143704872
3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine
CID 142004087
N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen
CID 145087449

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine?
The IUPAC name of (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine (CID 71048627) is (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine.
What is the SMILES notation for (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine?
The canonical SMILES for (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine is CCC(CC1CCCN1CC[C@H](N)c1ccccc1)n1c(C)nnc1C(C)C.
What is the InChIKey of (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine?
The InChIKey is JDIQPNMIMQBIFM-HRTMPFAESA-N. The full InChI is InChI=1S/C23H37N5/c1-5-20(28-18(4)25-26-23(28)17(2)3)16-21-12-9-14-27(21)15-13-22(24)19-10-7-6-8-11-19/h6-8,10-11,17,20-22H,5,9,12-16,24H2,1-4H3/t20?,21?,22-/m0/s1.
What are the key properties of (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine?
(1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine has a molecular weight of 383.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[2-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-phenylpropan-1-amine is sourced from PubChem (CID 71048627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).