4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine

C16H24BN — CID 91551904

IUPAC4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(B(C)C(C)C2=CC2)=CC(C)(CC)C1
InChIInChI=1S/C16H24BN/c1-5-16(3)10-14(8-9-15(18)11-16)17(4)12(2)13-6-7-13/h6,8-10,12,18H,5,7,11H2,1-4H3/b18-15+
InChIKeyMTFDUVWJVPKTGH-OBGWFSINSA-N
MW241.19 g/mol
LogP4.69
Rot. Bonds4

About 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine

4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine (PubChem CID 91551904) has the molecular formula C16H24BN and a molecular weight of 241.19 g/mol. Its IUPAC name is 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine
PubChem CID91551904
Molecular FormulaC16H24BN
Molecular Weight241.19 g/mol
Exact Mass241.20
IUPAC Name4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(B(C)C(C)C2=CC2)=CC(C)(CC)C1
InChIInChI=1S/C16H24BN/c1-5-16(3)10-14(8-9-15(18)11-16)17(4)12(2)13-6-7-13/h6,8-10,12,18H,5,7,11H2,1-4H3/b18-15+
InChIKeyMTFDUVWJVPKTGH-OBGWFSINSA-N
XLogP4.69
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[Ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine
CID 90770773
(3Z)-4,6,8,8-tetramethylnona-1,3-dien-5-imine
CID 90880737
CID 91009994
CID 91009994
3,7-Dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-imine
CID 91041769
6-Methyl-6-(4-methylpenta-1,2-dien-3-yl)-3-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 91130436
2-Ethyl-6,6-dimethylcyclohepta-2,4-dien-1-imine
CID 91529593
6-Ethyl-6-methylcyclohepta-2,4-dien-1-imine
CID 123235528
4,4-Dimethyl-5-methylidenedec-6-en-2-imine
CID 123271052
5,6,6-Trimethylcyclohepta-2,4-dien-1-imine
CID 123774936
(3Z,8E,12E)-8-ethylidene-6,6,12-trimethyl-5-methylidene-11-propyltetradeca-3,9,10,12-tetraen-2-imine
CID 134276164
ethane;2,3,3,5,5-pentamethylocta-1,7-dien-4-imine;(5E,6Z)-2,3,3-trimethyl-5-prop-2-enylidenenona-1,6-dien-4-imine
CID 142560272
3-Buta-1,3-dien-2-yl-1-methylcyclohexa-1,3-diene;2,5,5-trimethyl-4-methylidenehex-1-en-3-imine
CID 143853907

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine?
The IUPAC name of 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine (CID 91551904) is 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine?
The canonical SMILES for 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine is [H]/N=C1\C=CC(B(C)C(C)C2=CC2)=CC(C)(CC)C1.
What is the InChIKey of 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine?
The InChIKey is MTFDUVWJVPKTGH-OBGWFSINSA-N. The full InChI is InChI=1S/C16H24BN/c1-5-16(3)10-14(8-9-15(18)11-16)17(4)12(2)13-6-7-13/h6,8-10,12,18H,5,7,11H2,1-4H3/b18-15+.
What are the key properties of 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine?
4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine has a molecular weight of 241.19 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 91551904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).