N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine

C18H33N — CID 162010819

IUPACN-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine
SMILESCCCC/N=C/C(C)(C)C1(C)CCC2CC1C2(C)C
InChIInChI=1S/C18H33N/c1-7-8-11-19-13-16(2,3)18(6)10-9-14-12-15(18)17(14,4)5/h13-15H,7-12H2,1-6H3/b19-13+
InChIKeyYTLHAWHYYYJWIB-CPNJWEJPSA-N
MW263.47 g/mol
LogP5.35
Rot. Bonds5

About N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine

N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine (PubChem CID 162010819) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine.

Molecular Properties

Compound NameN-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine
PubChem CID162010819
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC NameN-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine
SMILESCCCC/N=C/C(C)(C)C1(C)CCC2CC1C2(C)C
InChIInChI=1S/C18H33N/c1-7-8-11-19-13-16(2,3)18(6)10-9-14-12-15(18)17(14,4)5/h13-15H,7-12H2,1-6H3/b19-13+
InChIKeyYTLHAWHYYYJWIB-CPNJWEJPSA-N
XLogP5.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine?
The IUPAC name of N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine (CID 162010819) is N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine.
What is the SMILES notation for N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine?
The canonical SMILES for N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine is CCCC/N=C/C(C)(C)C1(C)CCC2CC1C2(C)C.
What is the InChIKey of N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine?
The InChIKey is YTLHAWHYYYJWIB-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H33N/c1-7-8-11-19-13-16(2,3)18(6)10-9-14-12-15(18)17(14,4)5/h13-15H,7-12H2,1-6H3/b19-13+.
What are the key properties of N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine?
N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine has a molecular weight of 263.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-imine is sourced from PubChem (CID 162010819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).