(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine

C8H20N4 — CID 59071546

IUPAC(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine
SMILESCCN[C@H]1CNCCNC[C@@H]1N
InChIInChI=1S/C8H20N4/c1-2-12-8-6-11-4-3-10-5-7(8)9/h7-8,10-12H,2-6,9H2,1H3/t7-,8-/m0/s1
InChIKeySMHFXMLNIQRNGZ-YUMQZZPRSA-N
MW172.28 g/mol
LogP-1.52
Rot. Bonds2

About (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine

(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine (PubChem CID 59071546) has the molecular formula C8H20N4 and a molecular weight of 172.28 g/mol. Its IUPAC name is (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine.

Molecular Properties

Compound Name(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine
PubChem CID59071546
Molecular FormulaC8H20N4
Molecular Weight172.28 g/mol
Exact Mass172.17
IUPAC Name(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine
SMILESCCN[C@H]1CNCCNC[C@@H]1N
InChIInChI=1S/C8H20N4/c1-2-12-8-6-11-4-3-10-5-7(8)9/h7-8,10-12H,2-6,9H2,1H3/t7-,8-/m0/s1
InChIKeySMHFXMLNIQRNGZ-YUMQZZPRSA-N
XLogP-1.52
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine?
The IUPAC name of (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine (CID 59071546) is (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine.
What is the SMILES notation for (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine?
The canonical SMILES for (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine is CCN[C@H]1CNCCNC[C@@H]1N.
What is the InChIKey of (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine?
The InChIKey is SMHFXMLNIQRNGZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H20N4/c1-2-12-8-6-11-4-3-10-5-7(8)9/h7-8,10-12H,2-6,9H2,1H3/t7-,8-/m0/s1.
What are the key properties of (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine?
(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine has a molecular weight of 172.28 g/mol, XLogP of -1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine is sourced from PubChem (CID 59071546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).