N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine

C12H28N4 — CID 59071592

IUPACN-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine
SMILESCCNC[C@H]1CNCCNC[C@@H]1CNCC
InChIInChI=1S/C12H28N4/c1-3-13-7-11-9-15-5-6-16-10-12(11)8-14-4-2/h11-16H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyVNFSLGICRYFBDJ-RYUDHWBXSA-N
MW228.38 g/mol
LogP-0.37
Rot. Bonds6

About N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine

N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine (PubChem CID 59071592) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine
PubChem CID59071592
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC NameN-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine
SMILESCCNC[C@H]1CNCCNC[C@@H]1CNCC
InChIInChI=1S/C12H28N4/c1-3-13-7-11-9-15-5-6-16-10-12(11)8-14-4-2/h11-16H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyVNFSLGICRYFBDJ-RYUDHWBXSA-N
XLogP-0.37
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine 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 N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine?
The IUPAC name of N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine (CID 59071592) is N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine?
The canonical SMILES for N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine is CCNC[C@H]1CNCCNC[C@@H]1CNCC.
What is the InChIKey of N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine?
The InChIKey is VNFSLGICRYFBDJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H28N4/c1-3-13-7-11-9-15-5-6-16-10-12(11)8-14-4-2/h11-16H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine?
N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine has a molecular weight of 228.38 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7S)-7-(ethylaminomethyl)-1,4-diazocan-6-yl]methyl]ethanamine is sourced from PubChem (CID 59071592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).