2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate

C19H19N3O3S — CID 89293673

IUPAC2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate
SMILESCC(=C(C#N)C#N)c1ccc2cc(N(C)CCOS(C)(=O)=O)ccc2c1
InChIInChI=1S/C19H19N3O3S/c1-14(18(12-20)13-21)15-4-5-17-11-19(7-6-16(17)10-15)22(2)8-9-25-26(3,23)24/h4-7,10-11H,8-9H2,1-3H3
InChIKeyKZXZIXZXWOFAKJ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.07
Rot. Bonds6

About 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate

2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate (PubChem CID 89293673) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate
PubChem CID89293673
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate
SMILESCC(=C(C#N)C#N)c1ccc2cc(N(C)CCOS(C)(=O)=O)ccc2c1
InChIInChI=1S/C19H19N3O3S/c1-14(18(12-20)13-21)15-4-5-17-11-19(7-6-16(17)10-15)22(2)8-9-25-26(3,23)24/h4-7,10-11H,8-9H2,1-3H3
InChIKeyKZXZIXZXWOFAKJ-UHFFFAOYSA-N
XLogP3.07
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate?
The IUPAC name of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate (CID 89293673) is 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate.
What is the SMILES notation for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate?
The canonical SMILES for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate is CC(=C(C#N)C#N)c1ccc2cc(N(C)CCOS(C)(=O)=O)ccc2c1.
What is the InChIKey of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate?
The InChIKey is KZXZIXZXWOFAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-14(18(12-20)13-21)15-4-5-17-11-19(7-6-16(17)10-15)22(2)8-9-25-26(3,23)24/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate?
2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate has a molecular weight of 369.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl methanesulfonate is sourced from PubChem (CID 89293673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).