(2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine

C10H16N2 — CID 126510666

IUPAC(2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine
SMILESC[C@H]1C=NC=C(C(C)(C)C)C=N1
InChIInChI=1S/C10H16N2/c1-8-5-11-6-9(7-12-8)10(2,3)4/h5-8H,1-4H3/t8-/m0/s1
InChIKeyLDNVZDPZXPHKBK-QMMMGPOBSA-N
MW164.25 g/mol
LogP2.46
Rot. Bonds

About (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine

(2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine (PubChem CID 126510666) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine.

Molecular Properties

Compound Name(2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine
PubChem CID126510666
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine
SMILESC[C@H]1C=NC=C(C(C)(C)C)C=N1
InChIInChI=1S/C10H16N2/c1-8-5-11-6-9(7-12-8)10(2,3)4/h5-8H,1-4H3/t8-/m0/s1
InChIKeyLDNVZDPZXPHKBK-QMMMGPOBSA-N
XLogP2.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine?
The IUPAC name of (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine (CID 126510666) is (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine.
What is the SMILES notation for (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine?
The canonical SMILES for (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine is C[C@H]1C=NC=C(C(C)(C)C)C=N1.
What is the InChIKey of (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine?
The InChIKey is LDNVZDPZXPHKBK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2/c1-8-5-11-6-9(7-12-8)10(2,3)4/h5-8H,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine?
(2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine has a molecular weight of 164.25 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-2-methyl-2H-1,4-diazepine is sourced from PubChem (CID 126510666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).