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

C15H21N3 — CID 131217924

IUPAC3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
SMILESN#CCCN1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3/c16-8-4-9-17-10-5-11-18(13-12-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,9-14H2
InChIKeyPXUWTRKGVTWOQC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.11
Rot. Bonds4

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

3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile (PubChem CID 131217924) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
PubChem CID131217924
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
SMILESN#CCCN1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3/c16-8-4-9-17-10-5-11-18(13-12-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,9-14H2
InChIKeyPXUWTRKGVTWOQC-UHFFFAOYSA-N
XLogP2.11
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856451
1-benzylazepane
CID 10954328
1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile
CID 91837142
2-(4-benzylpiperazin-1-yl)ethyl-methylidyneazanium
CID 23912288
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile
CID 9466950
1-benzylpyrrolidine;propane
CID 143692089
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile?
The IUPAC name of 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile (CID 131217924) is 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile?
The canonical SMILES for 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile is N#CCCN1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile?
The InChIKey is PXUWTRKGVTWOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c16-8-4-9-17-10-5-11-18(13-12-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,9-14H2.
What are the key properties of 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile?
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile has a molecular weight of 243.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile is sourced from PubChem (CID 131217924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).