2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile

C18H29N3 — CID 23324028

IUPAC2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile
SMILESCCN(CC)C(CCNc1ccccc1C#N)CC(C)C
InChIInChI=1S/C18H29N3/c1-5-21(6-2)17(13-15(3)4)11-12-20-18-10-8-7-9-16(18)14-19/h7-10,15,17,20H,5-6,11-13H2,1-4H3
InChIKeyVLYKGUOPQOYFLY-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.12
Rot. Bonds9

About 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile

2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile (PubChem CID 23324028) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile
PubChem CID23324028
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile
SMILESCCN(CC)C(CCNc1ccccc1C#N)CC(C)C
InChIInChI=1S/C18H29N3/c1-5-21(6-2)17(13-15(3)4)11-12-20-18-10-8-7-9-16(18)14-19/h7-10,15,17,20H,5-6,11-13H2,1-4H3
InChIKeyVLYKGUOPQOYFLY-UHFFFAOYSA-N
XLogP4.12
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(diethylamino)butylamino]benzonitrile
CID 23324090
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
2-(dodecylamino)benzonitrile
CID 63488308
3-(2-cyanoanilino)-N,N-diethylpropanamide
CID 54935351
N-(2-cyanophenyl)-2-[ethyl(propan-2-yl)amino]acetamide
CID 43265776
(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide
CID 143154273
2-(butan-2-ylamino)benzonitrile
CID 43178639
2-(3-aminopropylamino)benzonitrile
CID 62269856
2-[2-[2-(dimethylamino)ethoxy]ethylamino]benzonitrile
CID 114127686
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826763

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile?
The IUPAC name of 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile (CID 23324028) is 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile?
The canonical SMILES for 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile is CCN(CC)C(CCNc1ccccc1C#N)CC(C)C.
What is the InChIKey of 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile?
The InChIKey is VLYKGUOPQOYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-5-21(6-2)17(13-15(3)4)11-12-20-18-10-8-7-9-16(18)14-19/h7-10,15,17,20H,5-6,11-13H2,1-4H3.
What are the key properties of 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile?
2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile has a molecular weight of 287.45 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile is sourced from PubChem (CID 23324028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).