lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate

C14H21LiN2O — CID 101026992

IUPAClithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate
SMILESCN(C)CCN(C)C([O-])/C=C/c1ccccc1.[Li+]
InChIInChI=1S/C14H21N2O.Li/c1-15(2)11-12-16(3)14(17)10-9-13-7-5-4-6-8-13;/h4-10,14H,11-12H2,1-3H3;/q-1;+1/b10-9+;
InChIKeyTUSXVRJDLPHVLN-RRABGKBLSA-N
MW240.28 g/mol
LogP-2.12
Rot. Bonds6

About lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate

lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate (PubChem CID 101026992) has the molecular formula C14H21LiN2O and a molecular weight of 240.28 g/mol. Its IUPAC name is lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate.

Molecular Properties

Compound Namelithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate
PubChem CID101026992
Molecular FormulaC14H21LiN2O
Molecular Weight240.28 g/mol
Exact Mass240.18
IUPAC Namelithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate
SMILESCN(C)CCN(C)C([O-])/C=C/c1ccccc1.[Li+]
InChIInChI=1S/C14H21N2O.Li/c1-15(2)11-12-16(3)14(17)10-9-13-7-5-4-6-8-13;/h4-10,14H,11-12H2,1-3H3;/q-1;+1/b10-9+;
InChIKeyTUSXVRJDLPHVLN-RRABGKBLSA-N
XLogP-2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N,N'-trimethyl-N'-(2-methyl-3-phenyl-2-propen-1-yl)-1,2-ethanediamine
CID 5721686
Triethylamine, 2-(cinnamyloxy)-
CID 6445317
Flunarizine impurity 42
CID 782519
(E)-4-(3-phenyl-2-propenyl)-1-piperazineethanol
CID 782659
1-methyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
CID 783324
Cambridge id 5422308
CID 2055572
Cambridge id 5425983
CID 5721717
Cambridge id 5428611
CID 40516198
(E)-N,N-diethyl-3-phenylprop-2-en-1-amine
CID 5962982
CID 134889697
CID 134889697
N-[2-(diethylamino)ethyl]-N-methyl-N-(2-methyl-3-phenyl-2-propenyl)amine
CID 5721741
(3R,6R)-2,3,5-trimethyl-6-[(E)-2-phenylethenyl]-1,2,5-oxadiazinane
CID 10847197

Frequently Asked Questions

What is the IUPAC name of lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate?
The IUPAC name of lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate (CID 101026992) is lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate.
What is the SMILES notation for lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate?
The canonical SMILES for lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate is CN(C)CCN(C)C([O-])/C=C/c1ccccc1.[Li+].
What is the InChIKey of lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate?
The InChIKey is TUSXVRJDLPHVLN-RRABGKBLSA-N. The full InChI is InChI=1S/C14H21N2O.Li/c1-15(2)11-12-16(3)14(17)10-9-13-7-5-4-6-8-13;/h4-10,14H,11-12H2,1-3H3;/q-1;+1/b10-9+;.
What are the key properties of lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate?
lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate has a molecular weight of 240.28 g/mol, XLogP of -2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-1-[2-(dimethylamino)ethyl-methylamino]-3-phenylprop-2-en-1-olate is sourced from PubChem (CID 101026992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).