(3S)-1,3-dimethyl-1,4-diazepane

C7H16N2 — CID 51629976

IUPAC(3S)-1,3-dimethyl-1,4-diazepane
SMILESC[C@H]1CN(C)CCCN1
InChIInChI=1S/C7H16N2/c1-7-6-9(2)5-3-4-8-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyCPZHVHQMQBDZMW-ZETCQYMHSA-N
MW128.22 g/mol
LogP0.30
Rot. Bonds

About (3S)-1,3-dimethyl-1,4-diazepane

(3S)-1,3-dimethyl-1,4-diazepane (PubChem CID 51629976) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-1,4-diazepane
PubChem CID51629976
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC Name(3S)-1,3-dimethyl-1,4-diazepane
SMILESC[C@H]1CN(C)CCCN1
InChIInChI=1S/C7H16N2/c1-7-6-9(2)5-3-4-8-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyCPZHVHQMQBDZMW-ZETCQYMHSA-N
XLogP0.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-1,4-diazepane?
The IUPAC name of (3S)-1,3-dimethyl-1,4-diazepane (CID 51629976) is (3S)-1,3-dimethyl-1,4-diazepane.
What is the SMILES notation for (3S)-1,3-dimethyl-1,4-diazepane?
The canonical SMILES for (3S)-1,3-dimethyl-1,4-diazepane is C[C@H]1CN(C)CCCN1.
What is the InChIKey of (3S)-1,3-dimethyl-1,4-diazepane?
The InChIKey is CPZHVHQMQBDZMW-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16N2/c1-7-6-9(2)5-3-4-8-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-1,4-diazepane?
(3S)-1,3-dimethyl-1,4-diazepane has a molecular weight of 128.22 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 51629976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).