4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride

C18H24Cl2N2 — CID 3058130

IUPAC4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
SMILESCc1ccc([C@H]2C[C@@H](c3ccncc3)C(C)(C)N2)cc1.Cl.Cl
InChIInChI=1S/C18H22N2.2ClH/c1-13-4-6-15(7-5-13)17-12-16(18(2,3)20-17)14-8-10-19-11-9-14;;/h4-11,16-17,20H,12H2,1-3H3;2*1H/t16-,17+;;/m0../s1
InChIKeyQFZSBTYMERBLNT-UXHRTOHASA-N
MW339.31 g/mol
LogP4.83
Rot. Bonds2

About 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride

4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride (PubChem CID 3058130) has the molecular formula C18H24Cl2N2 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
PubChem CID3058130
Molecular FormulaC18H24Cl2N2
Molecular Weight339.31 g/mol
Exact Mass338.13
IUPAC Name4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
SMILESCc1ccc([C@H]2C[C@@H](c3ccncc3)C(C)(C)N2)cc1.Cl.Cl
InChIInChI=1S/C18H22N2.2ClH/c1-13-4-6-15(7-5-13)17-12-16(18(2,3)20-17)14-8-10-19-11-9-14;;/h4-11,16-17,20H,12H2,1-3H3;2*1H/t16-,17+;;/m0../s1
InChIKeyQFZSBTYMERBLNT-UXHRTOHASA-N
XLogP4.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(+-)-Anabasine
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Triprolidine Hydrochloride Anhydrous
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(-)-Anatabine
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(R)-Nornicotine
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(+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
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3-((2R)-Piperidin-2-Yl)Pyridine
CID 641266

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
The IUPAC name of 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride (CID 3058130) is 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride.
What is the SMILES notation for 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
The canonical SMILES for 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride is Cc1ccc([C@H]2C[C@@H](c3ccncc3)C(C)(C)N2)cc1.Cl.Cl.
What is the InChIKey of 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
The InChIKey is QFZSBTYMERBLNT-UXHRTOHASA-N. The full InChI is InChI=1S/C18H22N2.2ClH/c1-13-4-6-15(7-5-13)17-12-16(18(2,3)20-17)14-8-10-19-11-9-14;;/h4-11,16-17,20H,12H2,1-3H3;2*1H/t16-,17+;;/m0../s1.
What are the key properties of 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride has a molecular weight of 339.31 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-2,2-dimethyl-5-(4-methylphenyl)pyrrolidin-3-yl]pyridine;dihydrochloride is sourced from PubChem (CID 3058130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).