3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile

C13H27N5 — CID 10515058

IUPAC3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile
SMILESN#CCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C13H27N5/c14-4-1-11-18-12-3-7-16-9-8-15-5-2-6-17-10-13-18/h15-17H,1-3,5-13H2
InChIKeyRVWQFEDQYADWSH-UHFFFAOYSA-N
MW253.39 g/mol
LogP-0.24
Rot. Bonds2

About 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile

3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile (PubChem CID 10515058) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile
PubChem CID10515058
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile
SMILESN#CCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C13H27N5/c14-4-1-11-18-12-3-7-16-9-8-15-5-2-6-17-10-13-18/h15-17H,1-3,5-13H2
InChIKeyRVWQFEDQYADWSH-UHFFFAOYSA-N
XLogP-0.24
TPSA63.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile?
The IUPAC name of 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile (CID 10515058) is 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile.
What is the SMILES notation for 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile?
The canonical SMILES for 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile is N#CCCN1CCCNCCNCCCNCC1.
What is the InChIKey of 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile?
The InChIKey is RVWQFEDQYADWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5/c14-4-1-11-18-12-3-7-16-9-8-15-5-2-6-17-10-13-18/h15-17H,1-3,5-13H2.
What are the key properties of 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile?
3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile has a molecular weight of 253.39 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,8,11-tetrazacyclotetradec-1-yl)propanenitrile is sourced from PubChem (CID 10515058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).