3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile

C18H19N3O — CID 175073701

IUPAC3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile
SMILESCC(OCCC#N)N(CCC#N)c1cccc2ccccc12
InChIInChI=1S/C18H19N3O/c1-15(22-14-6-12-20)21(13-5-11-19)18-10-4-8-16-7-2-3-9-17(16)18/h2-4,7-10,15H,5-6,13-14H2,1H3
InChIKeyBGHXWLRXSUVISQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.84
Rot. Bonds7

About 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile

3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile (PubChem CID 175073701) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile
PubChem CID175073701
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile
SMILESCC(OCCC#N)N(CCC#N)c1cccc2ccccc12
InChIInChI=1S/C18H19N3O/c1-15(22-14-6-12-20)21(13-5-11-19)18-10-4-8-16-7-2-3-9-17(16)18/h2-4,7-10,15H,5-6,13-14H2,1H3
InChIKeyBGHXWLRXSUVISQ-UHFFFAOYSA-N
XLogP3.84
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Proton sponge
CID 88675
N,N-dimethyl-1-naphthylamine
CID 6848
4-Morpholinepropanamine, N-1-naphthalenyl-
CID 78898
Acetamide, N-ethyl-N-1-naphthalenyl-
CID 880894
N,N-Diethyl-alpha-naphthylamine
CID 66547
1-Butyl-4-naphthalen-1-ylpiperazine
CID 20795235
Propanedinitrile, 2-((4-(butyl(2-phenylethyl)amino)-2-methylphenyl)methylene)-
CID 44148995
2-((2E,4E)-5-(6-((2-Hydroxyethyl)(methyl)amino)naphthalen-2-yl)penta-2,4-dien-1-ylidene)malononitrile
CID 168291855
Ethyl 3-cyanobenzo[f]quinoline-4(3h)-carboxylate
CID 267438
Malononitrile, (N-(2-oxazolin-2-yl)-N-(5,6,7,8-tetrahydro-1-naphthyl)aminomethyl)-
CID 58858
N-Methyl-N-(naphthalen-1-yl)-4,5-dihydro-1,3-oxazol-2-amine--hydrogen bromide (1/1)
CID 379222
1-Naphthalenecarbamic acid, N-ethyl-, ethyl ester
CID 44700

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile?
The IUPAC name of 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile (CID 175073701) is 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile.
What is the SMILES notation for 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile?
The canonical SMILES for 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile is CC(OCCC#N)N(CCC#N)c1cccc2ccccc12.
What is the InChIKey of 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile?
The InChIKey is BGHXWLRXSUVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-15(22-14-6-12-20)21(13-5-11-19)18-10-4-8-16-7-2-3-9-17(16)18/h2-4,7-10,15H,5-6,13-14H2,1H3.
What are the key properties of 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile?
3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile has a molecular weight of 293.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile is sourced from PubChem (CID 175073701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).