(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine

C17H31N — CID 95241869

IUPAC(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine
SMILESCC[C@H](/C=N/C(C)(C)C)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C17H31N/c1-7-12(11-18-16(2,3)4)15-13-8-9-14(10-13)17(15,5)6/h11-15H,7-10H2,1-6H3/b18-11+/t12-,13-,14+,15+/m1/s1
InChIKeyMRWDZJBLVASXQP-ZATLJNTKSA-N
MW249.44 g/mol
LogP4.95
Rot. Bonds3

About (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine

(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine (PubChem CID 95241869) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine
PubChem CID95241869
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine
SMILESCC[C@H](/C=N/C(C)(C)C)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C17H31N/c1-7-12(11-18-16(2,3)4)15-13-8-9-14(10-13)17(15,5)6/h11-15H,7-10H2,1-6H3/b18-11+/t12-,13-,14+,15+/m1/s1
InChIKeyMRWDZJBLVASXQP-ZATLJNTKSA-N
XLogP4.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine?
The IUPAC name of (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine (CID 95241869) is (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine.
What is the SMILES notation for (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine?
The canonical SMILES for (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine is CC[C@H](/C=N/C(C)(C)C)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine?
The InChIKey is MRWDZJBLVASXQP-ZATLJNTKSA-N. The full InChI is InChI=1S/C17H31N/c1-7-12(11-18-16(2,3)4)15-13-8-9-14(10-13)17(15,5)6/h11-15H,7-10H2,1-6H3/b18-11+/t12-,13-,14+,15+/m1/s1.
What are the key properties of (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine?
(2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine has a molecular weight of 249.44 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]butan-1-imine is sourced from PubChem (CID 95241869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).