3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile

C13H21N5 — CID 100994583

IUPAC3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
SMILESN#CCCNCCCCN(CCC#N)CCC#N
InChIInChI=1S/C13H21N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-5,9-13H2
InChIKeyPNJQQRBMEGNKBF-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.40
Rot. Bonds11

About 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile

3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile (PubChem CID 100994583) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile.

Molecular Properties

Compound Name3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
PubChem CID100994583
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
SMILESN#CCCNCCCCN(CCC#N)CCC#N
InChIInChI=1S/C13H21N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-5,9-13H2
InChIKeyPNJQQRBMEGNKBF-UHFFFAOYSA-N
XLogP1.40
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-cyanoethyl-[3-(2-cyanoethylamino)propyl]amino]propylamino]propanenitrile
CID 102421593
3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-(10-aminodecylamino)propanenitrile
CID 129353819
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
3-(hex-5-ynylamino)propanenitrile
CID 106211843
3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile
CID 178166458
3-[2-(3-aminopropylamino)ethylamino]propanenitrile
CID 87435934
3-(hex-5-enylamino)propanenitrile
CID 101282809
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile?
The IUPAC name of 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile (CID 100994583) is 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile.
What is the SMILES notation for 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile?
The canonical SMILES for 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile is N#CCCNCCCCN(CCC#N)CCC#N.
What is the InChIKey of 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile?
The InChIKey is PNJQQRBMEGNKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-5,9-13H2.
What are the key properties of 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile?
3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile has a molecular weight of 247.35 g/mol, XLogP of 1.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile is sourced from PubChem (CID 100994583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).