(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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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).