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

C19H21ClN4 — CID 120770495

IUPAC(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN4/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/t15-,16+/m0/s1
InChIKeyZGFCVZBZTCOXSH-JKSUJKDBSA-N
MW340.86 g/mol
LogP3.15
Rot. Bonds3

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

(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120770495) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120770495
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN4/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/t15-,16+/m0/s1
InChIKeyZGFCVZBZTCOXSH-JKSUJKDBSA-N
XLogP3.15
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.15
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?
The IUPAC name of (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120770495) is (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine is 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?
The InChIKey is ZGFCVZBZTCOXSH-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21ClN4/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/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 340.86 g/mol, XLogP of 3.15, 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 is sourced from PubChem (CID 120770495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).