2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile

C13H19N3S — CID 113386029

IUPAC2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(N(C)CCCN)c1C#N
InChIInChI=1S/C13H19N3S/c1-3-17-13-7-4-6-12(11(13)10-15)16(2)9-5-8-14/h4,6-7H,3,5,8-9,14H2,1-2H3
InChIKeyCZHUJPXQKBELII-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.46
Rot. Bonds6

About 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile

2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile (PubChem CID 113386029) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile
PubChem CID113386029
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(N(C)CCCN)c1C#N
InChIInChI=1S/C13H19N3S/c1-3-17-13-7-4-6-12(11(13)10-15)16(2)9-5-8-14/h4,6-7H,3,5,8-9,14H2,1-2H3
InChIKeyCZHUJPXQKBELII-UHFFFAOYSA-N
XLogP2.46
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile
CID 102862337
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
4-[3-aminopropyl(methyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 115319467
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
N'-methyl-N'-(2-propan-2-ylphenyl)propane-1,3-diamine
CID 28772740
1-(3-ethylsulfanyl-2-iodophenyl)-1-methylhydrazine
CID 155218017
N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991324
6-[3-aminopropyl(methyl)amino]pyridine-2-carbonitrile
CID 115319464
1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile
CID 114650795
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile (CID 113386029) is 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile is CCSc1cccc(N(C)CCCN)c1C#N.
What is the InChIKey of 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile?
The InChIKey is CZHUJPXQKBELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-17-13-7-4-6-12(11(13)10-15)16(2)9-5-8-14/h4,6-7H,3,5,8-9,14H2,1-2H3.
What are the key properties of 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile?
2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 113386029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).