2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile

C17H27N3 — CID 43179853

IUPAC2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
SMILESCCN(CC)CCCC(C)NCc1ccccc1C#N
InChIInChI=1S/C17H27N3/c1-4-20(5-2)12-8-9-15(3)19-14-17-11-7-6-10-16(17)13-18/h6-7,10-11,15,19H,4-5,8-9,12,14H2,1-3H3
InChIKeyXHGXZLCCIJTASI-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.16
Rot. Bonds9

About 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile

2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile (PubChem CID 43179853) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
PubChem CID43179853
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
SMILESCCN(CC)CCCC(C)NCc1ccccc1C#N
InChIInChI=1S/C17H27N3/c1-4-20(5-2)12-8-9-15(3)19-14-17-11-7-6-10-16(17)13-18/h6-7,10-11,15,19H,4-5,8-9,12,14H2,1-3H3
InChIKeyXHGXZLCCIJTASI-UHFFFAOYSA-N
XLogP3.16
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzamide
CID 43199220
4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43583442
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 54958837
2-[(2-cyanophenyl)methylamino]-N,N-diethylpropanamide
CID 103851440
1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
CID 14762977
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 115582111
N-[5-(diethylamino)pentan-2-yl]-2-(2-hydroxyphenyl)acetamide
CID 78916581
1-N,1-N-diethyl-4-N-[(1-methylpyrrol-2-yl)methyl]pentane-1,4-diamine
CID 45282124
1-N,1-N-diethyl-4-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]pentane-1,4-diamine
CID 62472923
3-[5-(diethylamino)pentan-2-ylamino]-3-phenylpropanenitrile
CID 62780546
2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 93034581

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile (CID 43179853) is 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile is CCN(CC)CCCC(C)NCc1ccccc1C#N.
What is the InChIKey of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile?
The InChIKey is XHGXZLCCIJTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-4-20(5-2)12-8-9-15(3)19-14-17-11-7-6-10-16(17)13-18/h6-7,10-11,15,19H,4-5,8-9,12,14H2,1-3H3.
What are the key properties of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile?
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile has a molecular weight of 273.42 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 43179853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).