1-(2-isocyanoethyl)-4-propan-2-ylpiperidine

C11H20N2 — CID 20811785

IUPAC1-(2-isocyanoethyl)-4-propan-2-ylpiperidine
SMILES[C-]#[N+]CCN1CCC(C(C)C)CC1
InChIInChI=1S/C11H20N2/c1-10(2)11-4-7-13(8-5-11)9-6-12-3/h10-11H,4-9H2,1-2H3
InChIKeyJGCSEOKFAVWHFH-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.27
Rot. Bonds3

About 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine

1-(2-isocyanoethyl)-4-propan-2-ylpiperidine (PubChem CID 20811785) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-4-propan-2-ylpiperidine
PubChem CID20811785
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-(2-isocyanoethyl)-4-propan-2-ylpiperidine
SMILES[C-]#[N+]CCN1CCC(C(C)C)CC1
InChIInChI=1S/C11H20N2/c1-10(2)11-4-7-13(8-5-11)9-6-12-3/h10-11H,4-9H2,1-2H3
InChIKeyJGCSEOKFAVWHFH-UHFFFAOYSA-N
XLogP2.27
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine?
The IUPAC name of 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine (CID 20811785) is 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine?
The canonical SMILES for 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine is [C-]#[N+]CCN1CCC(C(C)C)CC1.
What is the InChIKey of 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine?
The InChIKey is JGCSEOKFAVWHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-10(2)11-4-7-13(8-5-11)9-6-12-3/h10-11H,4-9H2,1-2H3.
What are the key properties of 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine?
1-(2-isocyanoethyl)-4-propan-2-ylpiperidine has a molecular weight of 180.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-4-propan-2-ylpiperidine is sourced from PubChem (CID 20811785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).