(2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine

C16H25N — CID 16663487

IUPAC(2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine
SMILESCc1cccc(C[C@@H]2CC[C@H](CC(C)C)N2)c1
InChIInChI=1S/C16H25N/c1-12(2)9-15-7-8-16(17-15)11-14-6-4-5-13(3)10-14/h4-6,10,12,15-17H,7-9,11H2,1-3H3/t15-,16+/m1/s1
InChIKeyMBPMWKIYCQCJHO-CVEARBPZSA-N
MW231.38 g/mol
LogP3.70
Rot. Bonds4

About (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine

(2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine (PubChem CID 16663487) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine
PubChem CID16663487
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine
SMILESCc1cccc(C[C@@H]2CC[C@H](CC(C)C)N2)c1
InChIInChI=1S/C16H25N/c1-12(2)9-15-7-8-16(17-15)11-14-6-4-5-13(3)10-14/h4-6,10,12,15-17H,7-9,11H2,1-3H3/t15-,16+/m1/s1
InChIKeyMBPMWKIYCQCJHO-CVEARBPZSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-methylphenyl)methyl]-2,3-dihydro-1H-indole
CID 65041975
3-[(3-methylphenyl)methyl]thiomorpholine
CID 82283612
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
2-[(3-methylphenyl)methyl]pyrrolidin-3-ol
CID 83829836
(2R,5R)-2-benzyl-5-ethylpyrrolidine
CID 11267979
1-methyl-3-[(3-methylcyclopentyl)methyl]benzene
CID 123940135
3-[(5-methylpyrrolidin-2-yl)methyl]phenol
CID 142544066
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 64880159
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
2,2-dimethyl-3-[(3-methylphenyl)methyl]pyrrolidine
CID 83819660
3-[(3-methylphenyl)methyl]piperidine
CID 17039519
(3S)-3-[(3-methylphenyl)methyl]piperidine
CID 39345685

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine?
The IUPAC name of (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine (CID 16663487) is (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine.
What is the SMILES notation for (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine?
The canonical SMILES for (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine is Cc1cccc(C[C@@H]2CC[C@H](CC(C)C)N2)c1.
What is the InChIKey of (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine?
The InChIKey is MBPMWKIYCQCJHO-CVEARBPZSA-N. The full InChI is InChI=1S/C16H25N/c1-12(2)9-15-7-8-16(17-15)11-14-6-4-5-13(3)10-14/h4-6,10,12,15-17H,7-9,11H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine?
(2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine has a molecular weight of 231.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrrolidine is sourced from PubChem (CID 16663487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).