(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C19H22Cl2N4 — CID 120770494

IUPAC(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.Cn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN4.ClH/c1-23-18-9-14(20)7-8-17(18)22-19(23)12-24-10-15(16(21)11-24)13-5-3-2-4-6-13;/h2-9,15-16H,10-12,21H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyDJOLCEZGCGEKKZ-IDVLALEDSA-N
MW377.32 g/mol
LogP3.58
Rot. Bonds3

About (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770494) has the molecular formula C19H22Cl2N4 and a molecular weight of 377.32 g/mol. Its IUPAC name is (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770494
Molecular FormulaC19H22Cl2N4
Molecular Weight377.32 g/mol
Exact Mass376.12
IUPAC Name(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.Cn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN4.ClH/c1-23-18-9-14(20)7-8-17(18)22-19(23)12-24-10-15(16(21)11-24)13-5-3-2-4-6-13;/h2-9,15-16H,10-12,21H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyDJOLCEZGCGEKKZ-IDVLALEDSA-N
XLogP3.58
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770495
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760438
[1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781241
(3S,4R)-1-[(1-methylbenzimidazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770285
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762
(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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770494) is (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.Cn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2ccc(Cl)cc21.
What is the InChIKey of (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is DJOLCEZGCGEKKZ-IDVLALEDSA-N. The full InChI is InChI=1S/C19H21ClN4.ClH/c1-23-18-9-14(20)7-8-17(18)22-19(23)12-24-10-15(16(21)11-24)13-5-3-2-4-6-13;/h2-9,15-16H,10-12,21H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 377.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).