1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol

C13H17N3O — CID 123296539

IUPAC1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol
SMILESC=Cc1ccnc(NCC2(O)CCC2)c1N=C
InChIInChI=1S/C13H17N3O/c1-3-10-5-8-15-12(11(10)14-2)16-9-13(17)6-4-7-13/h3,5,8,17H,1-2,4,6-7,9H2,(H,15,16)
InChIKeyISRBRTVRNFQKFD-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.38
Rot. Bonds5

About 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol

1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol (PubChem CID 123296539) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol
PubChem CID123296539
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol
SMILESC=Cc1ccnc(NCC2(O)CCC2)c1N=C
InChIInChI=1S/C13H17N3O/c1-3-10-5-8-15-12(11(10)14-2)16-9-13(17)6-4-7-13/h3,5,8,17H,1-2,4,6-7,9H2,(H,15,16)
InChIKeyISRBRTVRNFQKFD-UHFFFAOYSA-N
XLogP2.38
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol (CID 123296539) is 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol is C=Cc1ccnc(NCC2(O)CCC2)c1N=C.
What is the InChIKey of 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol?
The InChIKey is ISRBRTVRNFQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-10-5-8-15-12(11(10)14-2)16-9-13(17)6-4-7-13/h3,5,8,17H,1-2,4,6-7,9H2,(H,15,16).
What are the key properties of 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol?
1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-ethenyl-3-(methylideneamino)-2-pyridinyl]amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 123296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).