3-(1,4-diazepan-1-yl)propanenitrile

C8H15N3 — CID 43251191

IUPAC3-(1,4-diazepan-1-yl)propanenitrile
SMILESN#CCCN1CCCNCC1
InChIInChI=1S/C8H15N3/c9-3-1-6-11-7-2-4-10-5-8-11/h10H,1-2,4-8H2
InChIKeyBBPRGZHHAYZFGK-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.20
Rot. Bonds2

About 3-(1,4-diazepan-1-yl)propanenitrile

3-(1,4-diazepan-1-yl)propanenitrile (PubChem CID 43251191) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)propanenitrile
PubChem CID43251191
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name3-(1,4-diazepan-1-yl)propanenitrile
SMILESN#CCCN1CCCNCC1
InChIInChI=1S/C8H15N3/c9-3-1-6-11-7-2-4-10-5-8-11/h10H,1-2,4-8H2
InChIKeyBBPRGZHHAYZFGK-UHFFFAOYSA-N
XLogP0.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)propanenitrile?
The IUPAC name of 3-(1,4-diazepan-1-yl)propanenitrile (CID 43251191) is 3-(1,4-diazepan-1-yl)propanenitrile.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)propanenitrile?
The canonical SMILES for 3-(1,4-diazepan-1-yl)propanenitrile is N#CCCN1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)propanenitrile?
The InChIKey is BBPRGZHHAYZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c9-3-1-6-11-7-2-4-10-5-8-11/h10H,1-2,4-8H2.
What are the key properties of 3-(1,4-diazepan-1-yl)propanenitrile?
3-(1,4-diazepan-1-yl)propanenitrile has a molecular weight of 153.23 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)propanenitrile is sourced from PubChem (CID 43251191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).