4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile

C16H25N3 — CID 103921220

IUPAC4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
SMILESCCC(C)N(C)CCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H25N3/c1-5-13(2)19(4)11-10-18-14(3)16-8-6-15(12-17)7-9-16/h6-9,13-14,18H,5,10-11H2,1-4H3
InChIKeyRAZIHKLNFVRIKD-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.94
Rot. Bonds7

About 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile

4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile (PubChem CID 103921220) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
PubChem CID103921220
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
SMILESCCC(C)N(C)CCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H25N3/c1-5-13(2)19(4)11-10-18-14(3)16-8-6-15(12-17)7-9-16/h6-9,13-14,18H,5,10-11H2,1-4H3
InChIKeyRAZIHKLNFVRIKD-UHFFFAOYSA-N
XLogP2.94
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619
N'-butan-2-yl-N'-methyl-N-(1-thiophen-3-ylethyl)ethane-1,2-diamine
CID 115716392
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
CID 54951278
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-2-(4-cyanophenoxy)acetamide
CID 95167799
N'-butan-2-yl-N-[1-(3-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 103729552
N-[1-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635758
N-[1-(4-bromophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636249
4-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]ethyl]benzonitrile
CID 43205885

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile (CID 103921220) is 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile is CCC(C)N(C)CCNC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile?
The InChIKey is RAZIHKLNFVRIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-5-13(2)19(4)11-10-18-14(3)16-8-6-15(12-17)7-9-16/h6-9,13-14,18H,5,10-11H2,1-4H3.
What are the key properties of 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile?
4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile has a molecular weight of 259.40 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 103921220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).