(2S)-2,5,5-trimethyl-1,4-diazepane

C8H18N2 — CID 172679311

IUPAC(2S)-2,5,5-trimethyl-1,4-diazepane
SMILESC[C@H]1CNC(C)(C)CCN1
InChIInChI=1S/C8H18N2/c1-7-6-10-8(2,3)4-5-9-7/h7,9-10H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyAEHYFSKNVFCTFI-ZETCQYMHSA-N
MW142.25 g/mol
LogP0.74
Rot. Bonds

About (2S)-2,5,5-trimethyl-1,4-diazepane

(2S)-2,5,5-trimethyl-1,4-diazepane (PubChem CID 172679311) has the molecular formula C8H18N2 and a molecular weight of 142.25 g/mol. Its IUPAC name is (2S)-2,5,5-trimethyl-1,4-diazepane.

Molecular Properties

Compound Name(2S)-2,5,5-trimethyl-1,4-diazepane
PubChem CID172679311
Molecular FormulaC8H18N2
Molecular Weight142.25 g/mol
Exact Mass142.15
IUPAC Name(2S)-2,5,5-trimethyl-1,4-diazepane
SMILESC[C@H]1CNC(C)(C)CCN1
InChIInChI=1S/C8H18N2/c1-7-6-10-8(2,3)4-5-9-7/h7,9-10H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyAEHYFSKNVFCTFI-ZETCQYMHSA-N
XLogP0.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,5-trimethyl-1,4-diazepane?
The IUPAC name of (2S)-2,5,5-trimethyl-1,4-diazepane (CID 172679311) is (2S)-2,5,5-trimethyl-1,4-diazepane.
What is the SMILES notation for (2S)-2,5,5-trimethyl-1,4-diazepane?
The canonical SMILES for (2S)-2,5,5-trimethyl-1,4-diazepane is C[C@H]1CNC(C)(C)CCN1.
What is the InChIKey of (2S)-2,5,5-trimethyl-1,4-diazepane?
The InChIKey is AEHYFSKNVFCTFI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2/c1-7-6-10-8(2,3)4-5-9-7/h7,9-10H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-2,5,5-trimethyl-1,4-diazepane?
(2S)-2,5,5-trimethyl-1,4-diazepane has a molecular weight of 142.25 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,5-trimethyl-1,4-diazepane is sourced from PubChem (CID 172679311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).