2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine

C19H31N — CID 167237433

IUPAC2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine
SMILESCCCCCCc1ccc(C2CCCN2C(C)C)cc1
InChIInChI=1S/C19H31N/c1-4-5-6-7-9-17-11-13-18(14-12-17)19-10-8-15-20(19)16(2)3/h11-14,16,19H,4-10,15H2,1-3H3
InChIKeyKLIIJAJNBKELEF-UHFFFAOYSA-N
MW273.46 g/mol
LogP5.35
Rot. Bonds7

About 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine

2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine (PubChem CID 167237433) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine
PubChem CID167237433
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine
SMILESCCCCCCc1ccc(C2CCCN2C(C)C)cc1
InChIInChI=1S/C19H31N/c1-4-5-6-7-9-17-11-13-18(14-12-17)19-10-8-15-20(19)16(2)3/h11-14,16,19H,4-10,15H2,1-3H3
InChIKeyKLIIJAJNBKELEF-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.35
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

2-[2-(4-butylphenyl)pyrrolidin-1-yl]ethanamine
CID 112518528
1-butyl-4-nonylbenzene
CID 59545302
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CID 20683410
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
N-[1-(1-methylpiperidin-4-yl)ethyl]-4-pentylaniline
CID 43308349
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
CID 72735622
dimethyl-[4-(4-octylphenyl)cyclohexyl]-propan-2-ylazanium
CID 57399303
1-[2-(4-octylphenyl)ethyl]azepane
CID 71546091
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(4-pentylphenyl)pyrrolidine
CID 168512151

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine?
The IUPAC name of 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine (CID 167237433) is 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine?
The canonical SMILES for 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine is CCCCCCc1ccc(C2CCCN2C(C)C)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine?
The InChIKey is KLIIJAJNBKELEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-4-5-6-7-9-17-11-13-18(14-12-17)19-10-8-15-20(19)16(2)3/h11-14,16,19H,4-10,15H2,1-3H3.
What are the key properties of 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine?
2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine has a molecular weight of 273.46 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 167237433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).