2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile

C12H23N3 — CID 61005809

IUPAC2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile
SMILESCCC(C)C(C)(C#N)N1CCCNCC1
InChIInChI=1S/C12H23N3/c1-4-11(2)12(3,10-13)15-8-5-6-14-7-9-15/h11,14H,4-9H2,1-3H3
InChIKeyDXCVYVWYDKUEKM-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.61
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile

2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile (PubChem CID 61005809) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile
PubChem CID61005809
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile
SMILESCCC(C)C(C)(C#N)N1CCCNCC1
InChIInChI=1S/C12H23N3/c1-4-11(2)12(3,10-13)15-8-5-6-14-7-9-15/h11,14H,4-9H2,1-3H3
InChIKeyDXCVYVWYDKUEKM-UHFFFAOYSA-N
XLogP1.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile (CID 61005809) is 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile is CCC(C)C(C)(C#N)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile?
The InChIKey is DXCVYVWYDKUEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-11(2)12(3,10-13)15-8-5-6-14-7-9-15/h11,14H,4-9H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile?
2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2,3-dimethylpentanenitrile is sourced from PubChem (CID 61005809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).