3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile

C11H21N3O — CID 63312681

IUPAC3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
SMILESCC(CC#N)N1CCCN(CCO)CC1
InChIInChI=1S/C11H21N3O/c1-11(3-4-12)14-6-2-5-13(7-8-14)9-10-15/h11,15H,2-3,5-10H2,1H3
InChIKeyCFOVYWDDJIVUAX-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.29
Rot. Bonds4

About 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile

3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile (PubChem CID 63312681) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
PubChem CID63312681
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
SMILESCC(CC#N)N1CCCN(CCO)CC1
InChIInChI=1S/C11H21N3O/c1-11(3-4-12)14-6-2-5-13(7-8-14)9-10-15/h11,15H,2-3,5-10H2,1H3
InChIKeyCFOVYWDDJIVUAX-UHFFFAOYSA-N
XLogP0.29
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrrolidin-1-ylbutanenitrile
CID 46318245
3-(azocan-1-yl)butanenitrile
CID 60913131
3-(4-butan-2-ylpiperazin-1-yl)butanenitrile
CID 62773827
2-(4-propan-2-ylpiperazin-1-yl)ethanol
CID 4739630
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 63310069
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-propan-2-ylpropanamide
CID 63310025
3-[4-(hydroxymethyl)piperidin-1-yl]butanenitrile
CID 60913650
2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile
CID 63338683
5-(4-butan-2-ylpiperazin-1-yl)pentanenitrile
CID 62774224
2-[4-(1-hydroxypropan-2-yl)-1,4-diazepan-1-yl]propan-1-ol
CID 58861594
N-butan-2-yl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63309985
N-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63310068

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile?
The IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile (CID 63312681) is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile?
The canonical SMILES for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile is CC(CC#N)N1CCCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile?
The InChIKey is CFOVYWDDJIVUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-11(3-4-12)14-6-2-5-13(7-8-14)9-10-15/h11,15H,2-3,5-10H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile?
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile has a molecular weight of 211.31 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile is sourced from PubChem (CID 63312681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).