2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile

C15H19ClN2O2 — CID 88634760

IUPAC2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile
SMILESCCOC(CNC(=C(Cl)C#N)c1ccccc1)OCC
InChIInChI=1S/C15H19ClN2O2/c1-3-19-14(20-4-2)11-18-15(13(16)10-17)12-8-6-5-7-9-12/h5-9,14,18H,3-4,11H2,1-2H3
InChIKeyGMDUSEWFEOHBBP-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.11
Rot. Bonds8

About 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile

2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile (PubChem CID 88634760) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile
PubChem CID88634760
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile
SMILESCCOC(CNC(=C(Cl)C#N)c1ccccc1)OCC
InChIInChI=1S/C15H19ClN2O2/c1-3-19-14(20-4-2)11-18-15(13(16)10-17)12-8-6-5-7-9-12/h5-9,14,18H,3-4,11H2,1-2H3
InChIKeyGMDUSEWFEOHBBP-UHFFFAOYSA-N
XLogP3.11
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,2-diethoxyethyl)-2-phenylacetamide
CID 13390917
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
3-amino-N-(2,2-diethoxyethyl)benzamide
CID 79547967
2-anilino-N-(2,2-diethoxyethyl)acetamide
CID 79547528
N-(2,2-diethoxyethyl)-2-phenylcyclopropan-1-amine
CID 81093085
2,6-dichloro-N-(2,2-diethoxyethyl)benzamide
CID 79547463
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile
CID 134934483
1-(2,2-diethoxyethyl)-3-(3-phenoxypropyl)urea
CID 108883305

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile (CID 88634760) is 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile is CCOC(CNC(=C(Cl)C#N)c1ccccc1)OCC.
What is the InChIKey of 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile?
The InChIKey is GMDUSEWFEOHBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-3-19-14(20-4-2)11-18-15(13(16)10-17)12-8-6-5-7-9-12/h5-9,14,18H,3-4,11H2,1-2H3.
What are the key properties of 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile?
2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile has a molecular weight of 294.78 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 88634760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).