1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine

C14H18N2O — CID 117332819

IUPAC1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
SMILESO=C=NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C14H18N2O/c17-12-15-10-13-6-2-3-7-14(13)11-16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2
InChIKeyFANVPFGWBMBGGC-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.51
Rot. Bonds4

About 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine

1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine (PubChem CID 117332819) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
PubChem CID117332819
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
SMILESO=C=NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C14H18N2O/c17-12-15-10-13-6-2-3-7-14(13)11-16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2
InChIKeyFANVPFGWBMBGGC-UHFFFAOYSA-N
XLogP2.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine (CID 117332819) is 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine is O=C=NCc1ccccc1CN1CCCCC1.
What is the InChIKey of 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine?
The InChIKey is FANVPFGWBMBGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-12-15-10-13-6-2-3-7-14(13)11-16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2.
What are the key properties of 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine?
1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine has a molecular weight of 230.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 117332819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).