1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine

C13H16N2O — CID 117308263

IUPAC1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
SMILESO=C=NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C13H16N2O/c16-11-14-9-12-4-3-5-13(8-12)10-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9-10H2
InChIKeyAOWOGJJBBYYMGG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.12
Rot. Bonds4

About 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine

1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine (PubChem CID 117308263) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
PubChem CID117308263
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
SMILESO=C=NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C13H16N2O/c16-11-14-9-12-4-3-5-13(8-12)10-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9-10H2
InChIKeyAOWOGJJBBYYMGG-UHFFFAOYSA-N
XLogP2.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.12
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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Related Compounds

1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117373719
1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117332819
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
3-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785609
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
CID 23276093

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine (CID 117308263) is 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine is O=C=NCc1cccc(CN2CCCC2)c1.
What is the InChIKey of 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine?
The InChIKey is AOWOGJJBBYYMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-11-14-9-12-4-3-5-13(8-12)10-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9-10H2.
What are the key properties of 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine?
1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine has a molecular weight of 216.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 117308263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).