4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine

C14H24BN — CID 90770773

IUPAC4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(B(CC)C(C)C)=CC(C)(C)C1
InChIInChI=1S/C14H24BN/c1-6-15(11(2)3)12-7-8-13(16)10-14(4,5)9-12/h7-9,11,16H,6,10H2,1-5H3/b16-13+
InChIKeyRXVXEWWZWCGAOW-DTQAZKPQSA-N
MW217.16 g/mol
LogP4.38
Rot. Bonds3

About 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine

4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine (PubChem CID 90770773) has the molecular formula C14H24BN and a molecular weight of 217.16 g/mol. Its IUPAC name is 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine
PubChem CID90770773
Molecular FormulaC14H24BN
Molecular Weight217.16 g/mol
Exact Mass217.20
IUPAC Name4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(B(CC)C(C)C)=CC(C)(C)C1
InChIInChI=1S/C14H24BN/c1-6-15(11(2)3)12-7-8-13(16)10-14(4,5)9-12/h7-9,11,16H,6,10H2,1-5H3/b16-13+
InChIKeyRXVXEWWZWCGAOW-DTQAZKPQSA-N
XLogP4.38
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 54.38
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'}

Analyze 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine with MolForge

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Related Compounds

2-Tert-butylcyclohexa-2,4-dien-1-imine
CID 18786242
6,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 57034986
CID 88968558
CID 88968558
4-Bromo-6,6-dimethylcyclohepta-2,4-dien-1-imine
CID 90739036
6,6-Dimethylcyclohexa-2,4-dien-1-imine
CID 90807590
(2Z)-4,4,7,7-tetramethylcycloocta-2,5-dien-1-imine
CID 91254101
6,6-Dimethylcyclohepta-2,4-dien-1-imine
CID 91267490
6-Tert-butyl-2-methylcyclohepta-2,6-dien-1-imine
CID 91437087
2-Ethyl-6,6-dimethylcyclohepta-2,4-dien-1-imine
CID 91529593
4-[1-(Cyclopropen-1-yl)ethyl-methylboranyl]-6-ethyl-6-methylcyclohepta-2,4-dien-1-imine
CID 91551904
(3Z,5E)-5-tert-butylhepta-3,5-dien-2-imine
CID 117808891
4-(2,2-Dimethylpropyl)cyclohexa-3,5-diene-1,2-diimine
CID 117841966

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine?
The IUPAC name of 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine (CID 90770773) is 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine?
The canonical SMILES for 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine is [H]/N=C1\C=CC(B(CC)C(C)C)=CC(C)(C)C1.
What is the InChIKey of 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine?
The InChIKey is RXVXEWWZWCGAOW-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H24BN/c1-6-15(11(2)3)12-7-8-13(16)10-14(4,5)9-12/h7-9,11,16H,6,10H2,1-5H3/b16-13+.
What are the key properties of 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine?
4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine has a molecular weight of 217.16 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 90770773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).