(E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine

C12H23N3 — CID 163840583

IUPAC(E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine
SMILESC/C=C(/N)CCC(C)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C12H23N3/c1-3-10(13)5-4-9(2)15-8-11-6-12(15)7-14-11/h3,9,11-12,14H,4-8,13H2,1-2H3/b10-3+/t9?,11-,12-/m0/s1
InChIKeyOLQDRTLNHBOFME-XAKFBHLJSA-N
MW209.34 g/mol
LogP1.06
Rot. Bonds4

About (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine

(E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine (PubChem CID 163840583) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine.

Molecular Properties

Compound Name(E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine
PubChem CID163840583
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name(E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine
SMILESC/C=C(/N)CCC(C)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C12H23N3/c1-3-10(13)5-4-9(2)15-8-11-6-12(15)7-14-11/h3,9,11-12,14H,4-8,13H2,1-2H3/b10-3+/t9?,11-,12-/m0/s1
InChIKeyOLQDRTLNHBOFME-XAKFBHLJSA-N
XLogP1.06
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine 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 (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine?
The IUPAC name of (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine (CID 163840583) is (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine.
What is the SMILES notation for (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine?
The canonical SMILES for (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine is C/C=C(/N)CCC(C)N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine?
The InChIKey is OLQDRTLNHBOFME-XAKFBHLJSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-10(13)5-4-9(2)15-8-11-6-12(15)7-14-11/h3,9,11-12,14H,4-8,13H2,1-2H3/b10-3+/t9?,11-,12-/m0/s1.
What are the key properties of (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine?
(E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine has a molecular weight of 209.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]hept-2-en-3-amine is sourced from PubChem (CID 163840583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).