5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline

C14H18N2O — CID 117112559

IUPAC5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
SMILESCc1cc(C2(N=C=O)CC2)cc(N(C)C)c1C
InChIInChI=1S/C14H18N2O/c1-10-7-12(14(5-6-14)15-9-17)8-13(11(10)2)16(3)4/h7-8H,5-6H2,1-4H3
InChIKeyYKFSBEBPMOLTLN-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.69
Rot. Bonds3

About 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline

5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline (PubChem CID 117112559) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
PubChem CID117112559
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
SMILESCc1cc(C2(N=C=O)CC2)cc(N(C)C)c1C
InChIInChI=1S/C14H18N2O/c1-10-7-12(14(5-6-14)15-9-17)8-13(11(10)2)16(3)4/h7-8H,5-6H2,1-4H3
InChIKeyYKFSBEBPMOLTLN-UHFFFAOYSA-N
XLogP2.69
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.69
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 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline (CID 117112559) is 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline is Cc1cc(C2(N=C=O)CC2)cc(N(C)C)c1C.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline?
The InChIKey is YKFSBEBPMOLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-7-12(14(5-6-14)15-9-17)8-13(11(10)2)16(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline?
5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline has a molecular weight of 230.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline is sourced from PubChem (CID 117112559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).