2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine

C21H25N5 — CID 144988343

IUPAC2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
SMILESNCCc1c(-c2ccccc2)nnn1[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25N5/c22-13-11-20-21(18-9-5-2-6-10-18)23-24-26(20)19-12-14-25(16-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16,22H2/t19-/m0/s1
InChIKeyHKTOVMYAAQHIRH-IBGZPJMESA-N
MW347.47 g/mol
LogP2.89
Rot. Bonds6

About 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine

2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine (PubChem CID 144988343) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
PubChem CID144988343
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
SMILESNCCc1c(-c2ccccc2)nnn1[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25N5/c22-13-11-20-21(18-9-5-2-6-10-18)23-24-26(20)19-12-14-25(16-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16,22H2/t19-/m0/s1
InChIKeyHKTOVMYAAQHIRH-IBGZPJMESA-N
XLogP2.89
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 159018813
1-(1-benzylpyrrolidin-3-yl)-1,2,4-triazol-3-amine
CID 130775574
1-(1-benzylpyrrolidin-3-yl)imidazole
CID 18712879
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene
CID 118640385
1-benzyl-4-(5-phenylpyrazol-1-yl)piperidine
CID 21219154
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
1-(1-benzylpyrrolidin-3-yl)piperidin-3-amine
CID 61296822
(3S,4R)-4-amino-1-benzylpiperidin-3-ol;hydrochloride
CID 67227523
O-(1-benzylpyrrolidin-3-yl)hydroxylamine;hydrochloride
CID 142714057
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;dihydrochloride
CID 163338239
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine?
The IUPAC name of 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine (CID 144988343) is 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine is NCCc1c(-c2ccccc2)nnn1[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine?
The InChIKey is HKTOVMYAAQHIRH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5/c22-13-11-20-21(18-9-5-2-6-10-18)23-24-26(20)19-12-14-25(16-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16,22H2/t19-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine?
2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine has a molecular weight of 347.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine is sourced from PubChem (CID 144988343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).