3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine

C19H39N — CID 123580140

IUPAC3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine
SMILESCCC(C)(C)C(C)(C)N1CCC(CCCCC(C)C)C1
InChIInChI=1S/C19H39N/c1-8-18(4,5)19(6,7)20-14-13-17(15-20)12-10-9-11-16(2)3/h16-17H,8-15H2,1-7H3
InChIKeyYRKORTLLYUTDII-UHFFFAOYSA-N
MW281.53 g/mol
LogP5.74
Rot. Bonds8

About 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine

3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine (PubChem CID 123580140) has the molecular formula C19H39N and a molecular weight of 281.53 g/mol. Its IUPAC name is 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine
PubChem CID123580140
Molecular FormulaC19H39N
Molecular Weight281.53 g/mol
Exact Mass281.31
IUPAC Name3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine
SMILESCCC(C)(C)C(C)(C)N1CCC(CCCCC(C)C)C1
InChIInChI=1S/C19H39N/c1-8-18(4,5)19(6,7)20-14-13-17(15-20)12-10-9-11-16(2)3/h16-17H,8-15H2,1-7H3
InChIKeyYRKORTLLYUTDII-UHFFFAOYSA-N
XLogP5.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-(2,3,3-trimethylpentan-2-yl)piperidine
CID 142407785
13-methyltetradecylcyclopentane
CID 123698808
4-[4-(6-methylheptyl)piperidin-1-yl]butan-1-ol
CID 71395080
2-methyl-N-[[1-(2-methylbutan-2-yl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512074
4-methylpentylcyclopentane
CID 523530
3-pentyl-1-propan-2-ylpyrrolidine
CID 145194112
1-(6-methylheptyl)-4-(3-piperidin-4-ylpropyl)piperidine
CID 123314475
1-methyl-3-(3-methylbutyl)pyrrolidine
CID 58945066
1-butyl-4-(3-methylbutyl)piperidine
CID 167107380
2-[4-(7-methyloctyl)piperidin-1-yl]ethyl nitrate
CID 59351933
1,2-dimethyl-3-(5-methylhexyl)aziridine
CID 146374939
ethane;4-ethyl-1-(6-methylheptyl)piperidine
CID 170614915

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine?
The IUPAC name of 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine (CID 123580140) is 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine.
What is the SMILES notation for 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine?
The canonical SMILES for 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine is CCC(C)(C)C(C)(C)N1CCC(CCCCC(C)C)C1.
What is the InChIKey of 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine?
The InChIKey is YRKORTLLYUTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N/c1-8-18(4,5)19(6,7)20-14-13-17(15-20)12-10-9-11-16(2)3/h16-17H,8-15H2,1-7H3.
What are the key properties of 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine?
3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine has a molecular weight of 281.53 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexyl)-1-(2,3,3-trimethylpentan-2-yl)pyrrolidine is sourced from PubChem (CID 123580140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).