2-butyl-1-dodecylpyrrolidine;formonitrile

C21H42N2 — CID 175874902

IUPAC2-butyl-1-dodecylpyrrolidine;formonitrile
SMILESC#N.CCCCCCCCCCCCN1CCCC1CCCC
InChIInChI=1S/C20H41N.CHN/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;1-2/h20H,3-19H2,1-2H3;1H
InChIKeyLXKSTVXOAXKCQZ-UHFFFAOYSA-N
MW322.58 g/mol
LogP6.70
Rot. Bonds14

About 2-butyl-1-dodecylpyrrolidine;formonitrile

2-butyl-1-dodecylpyrrolidine;formonitrile (PubChem CID 175874902) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 2-butyl-1-dodecylpyrrolidine;formonitrile.

Molecular Properties

Compound Name2-butyl-1-dodecylpyrrolidine;formonitrile
PubChem CID175874902
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name2-butyl-1-dodecylpyrrolidine;formonitrile
SMILESC#N.CCCCCCCCCCCCN1CCCC1CCCC
InChIInChI=1S/C20H41N.CHN/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;1-2/h20H,3-19H2,1-2H3;1H
InChIKeyLXKSTVXOAXKCQZ-UHFFFAOYSA-N
XLogP6.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-hexylpiperidine
CID 171569565
2-butyl-1-hexylpiperidine;hydrofluoride
CID 175874869
1-decyl-2-propylpyrrolidine;hydrochloride
CID 175874875
2-(3-chloropropyl)-1-decylpyrrolidine
CID 63388574
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
CID 175583822
3-(1-pentylpyrrolidin-2-yl)propan-1-amine
CID 63762476
2-ethyl-1-undecylpyrrolidine
CID 171569857
2-(1-pentylpyrrolidin-2-yl)ethanol
CID 117028513
1-pentyl-2-propylpiperidine
CID 54429991
2-(3-methoxypropyl)-1-pentylpyrrolidine
CID 167067724
(1-nonylpyrrolidin-2-yl)methanamine
CID 19780174
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecylpyrrolidine;formonitrile?
The IUPAC name of 2-butyl-1-dodecylpyrrolidine;formonitrile (CID 175874902) is 2-butyl-1-dodecylpyrrolidine;formonitrile.
What is the SMILES notation for 2-butyl-1-dodecylpyrrolidine;formonitrile?
The canonical SMILES for 2-butyl-1-dodecylpyrrolidine;formonitrile is C#N.CCCCCCCCCCCCN1CCCC1CCCC.
What is the InChIKey of 2-butyl-1-dodecylpyrrolidine;formonitrile?
The InChIKey is LXKSTVXOAXKCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N.CHN/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;1-2/h20H,3-19H2,1-2H3;1H.
What are the key properties of 2-butyl-1-dodecylpyrrolidine;formonitrile?
2-butyl-1-dodecylpyrrolidine;formonitrile has a molecular weight of 322.58 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecylpyrrolidine;formonitrile is sourced from PubChem (CID 175874902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).