(2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine

C15H31N — CID 131845382

IUPAC(2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine
SMILESCCCCCC[C@@H]1C[C@@H](C)CN1CCCC
InChIInChI=1S/C15H31N/c1-4-6-8-9-10-15-12-14(3)13-16(15)11-7-5-2/h14-15H,4-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyWCCKVSUIHYUZCB-HUUCEWRRSA-N
MW225.42 g/mol
LogP4.47
Rot. Bonds8

About (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine

(2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine (PubChem CID 131845382) has the molecular formula C15H31N and a molecular weight of 225.42 g/mol. Its IUPAC name is (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine.

Molecular Properties

Compound Name(2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine
PubChem CID131845382
Molecular FormulaC15H31N
Molecular Weight225.42 g/mol
Exact Mass225.25
IUPAC Name(2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine
SMILESCCCCCC[C@@H]1C[C@@H](C)CN1CCCC
InChIInChI=1S/C15H31N/c1-4-6-8-9-10-15-12-14(3)13-16(15)11-7-5-2/h14-15H,4-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyWCCKVSUIHYUZCB-HUUCEWRRSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.42
LogP ≤ 54.47
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

(3R,5R)-1,5-dibutylpyrrolidin-3-ol
CID 99995389
1-heptyl-2-methylaziridine
CID 142378837
1-butyl-2,5-dimethylpiperidine
CID 130702123
1,3-dimethyl-5-pentylpiperidine
CID 145095464
(1-dodecylaziridin-2-yl)methanol
CID 87744504
4-ethyl-2-heptyl-1,6-dimethylpiperidine
CID 22754520
(1-butyl-4-methylpiperidin-2-yl)methanamine
CID 63839555
(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 156737514
4-heptyl-1,2-dimethylpyrrolidine
CID 177227057
1-butyl-2,6-dimethylazepane
CID 126990044
(3S,5S)-5-butyl-1-(2-fluoroethyl)pyrrolidin-3-ol
CID 99995475
3,4-di(tridecyl)morpholine
CID 172742724

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine?
The IUPAC name of (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine (CID 131845382) is (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine.
What is the SMILES notation for (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine?
The canonical SMILES for (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine is CCCCCC[C@@H]1C[C@@H](C)CN1CCCC.
What is the InChIKey of (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine?
The InChIKey is WCCKVSUIHYUZCB-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H31N/c1-4-6-8-9-10-15-12-14(3)13-16(15)11-7-5-2/h14-15H,4-13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine?
(2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine has a molecular weight of 225.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-butyl-2-hexyl-4-methylpyrrolidine is sourced from PubChem (CID 131845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).