5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile

C11H21N3 — CID 60688742

IUPAC5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
SMILESCN1CCCN(CCCCC#N)CC1
InChIInChI=1S/C11H21N3/c1-13-7-5-9-14(11-10-13)8-4-2-3-6-12/h2-5,7-11H2,1H3
InChIKeyZGIDYOREGOZBPZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.32
Rot. Bonds4

About 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile

5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile (PubChem CID 60688742) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
PubChem CID60688742
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
SMILESCN1CCCN(CCCCC#N)CC1
InChIInChI=1S/C11H21N3/c1-13-7-5-9-14(11-10-13)8-4-2-3-6-12/h2-5,7-11H2,1H3
InChIKeyZGIDYOREGOZBPZ-UHFFFAOYSA-N
XLogP1.32
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(azocan-1-yl)pentanenitrile
CID 60688798
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
6-(4-methyl-1,4-diazepan-1-yl)hexan-1-ol
CID 107704779
5-[4-(2-ethoxyethyl)piperazin-1-yl]pentanenitrile
CID 56778759
5-(4-butan-2-ylpiperazin-1-yl)pentanenitrile
CID 62774224
5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
CID 107404558
copper;3-[8-(2-cyanoethyl)-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide;diperchlorate
CID 139148818
N-methyl-5-(4-methyl-1,4-diazepan-1-yl)pentan-1-amine
CID 62418821
4-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 175411586
4-(4-cyanobutyl)-N-ethylpiperazine-1-carboxamide
CID 87013481
5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pentanenitrile
CID 62996721

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile (CID 60688742) is 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile is CN1CCCN(CCCCC#N)CC1.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile?
The InChIKey is ZGIDYOREGOZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-13-7-5-9-14(11-10-13)8-4-2-3-6-12/h2-5,7-11H2,1H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile?
5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile has a molecular weight of 195.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile is sourced from PubChem (CID 60688742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).