(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

C18H21N5 — CID 120770389

IUPAC(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1nnc2cc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)ccc21
InChIInChI=1S/C18H21N5/c1-22-18-8-7-13(9-17(18)20-21-22)10-23-11-15(16(19)12-23)14-5-3-2-4-6-14/h2-9,15-16H,10-12,19H2,1H3/t15-,16+/m0/s1
InChIKeyOZFXPHGAMXPWMN-JKSUJKDBSA-N
MW307.40 g/mol
LogP1.89
Rot. Bonds3

About (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120770389) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120770389
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1nnc2cc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)ccc21
InChIInChI=1S/C18H21N5/c1-22-18-8-7-13(9-17(18)20-21-22)10-23-11-15(16(19)12-23)14-5-3-2-4-6-14/h2-9,15-16H,10-12,19H2,1H3/t15-,16+/m0/s1
InChIKeyOZFXPHGAMXPWMN-JKSUJKDBSA-N
XLogP1.89
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909731
(3S,4R)-1-[(1-methylbenzimidazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770285
(3S,4R)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846809
(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846823
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 120744156
1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 167870571
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770495
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770494

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120770389) is (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is Cn1nnc2cc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)ccc21.
What is the InChIKey of (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is OZFXPHGAMXPWMN-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N5/c1-22-18-8-7-13(9-17(18)20-21-22)10-23-11-15(16(19)12-23)14-5-3-2-4-6-14/h2-9,15-16H,10-12,19H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 307.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120770389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).