1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine

C16H25N — CID 167170093

IUPAC1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine
SMILESC=C(CC)C12C=CC(/C(C)=N/CC)C(C1)[C@@H]2C
InChIInChI=1S/C16H25N/c1-6-11(3)16-9-8-14(13(5)17-7-2)15(10-16)12(16)4/h8-9,12,14-15H,3,6-7,10H2,1-2,4-5H3/b17-13+/t12-,14?,15?,16?/m0/s1
InChIKeyKGTRPGRAHKBUKJ-ZCGTUDDDSA-N
MW231.38 g/mol
LogP4.26
Rot. Bonds4

About 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine

1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine (PubChem CID 167170093) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine.

Molecular Properties

Compound Name1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine
PubChem CID167170093
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine
SMILESC=C(CC)C12C=CC(/C(C)=N/CC)C(C1)[C@@H]2C
InChIInChI=1S/C16H25N/c1-6-11(3)16-9-8-14(13(5)17-7-2)15(10-16)12(16)4/h8-9,12,14-15H,3,6-7,10H2,1-2,4-5H3/b17-13+/t12-,14?,15?,16?/m0/s1
InChIKeyKGTRPGRAHKBUKJ-ZCGTUDDDSA-N
XLogP4.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine?
The IUPAC name of 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine (CID 167170093) is 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine.
What is the SMILES notation for 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine?
The canonical SMILES for 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine is C=C(CC)C12C=CC(/C(C)=N/CC)C(C1)[C@@H]2C.
What is the InChIKey of 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine?
The InChIKey is KGTRPGRAHKBUKJ-ZCGTUDDDSA-N. The full InChI is InChI=1S/C16H25N/c1-6-11(3)16-9-8-14(13(5)17-7-2)15(10-16)12(16)4/h8-9,12,14-15H,3,6-7,10H2,1-2,4-5H3/b17-13+/t12-,14?,15?,16?/m0/s1.
What are the key properties of 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine?
1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine has a molecular weight of 231.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-5-but-1-en-2-yl-6-methyl-2-bicyclo[3.1.1]hept-3-enyl]-N-ethylethanimine is sourced from PubChem (CID 167170093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).