N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine

C13H16N2O2 — CID 142918117

IUPACN-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine
SMILESCCN/N=C(C)/C=C/c1cccc2c1OCO2
InChIInChI=1S/C13H16N2O2/c1-3-14-15-10(2)7-8-11-5-4-6-12-13(11)17-9-16-12/h4-8,14H,3,9H2,1-2H3/b8-7+,15-10+
InChIKeyPAQLJFIKIPOAFD-ARADJAMMSA-N
MW232.28 g/mol
LogP2.41
Rot. Bonds4

About N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine

N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine (PubChem CID 142918117) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine.

Molecular Properties

Compound NameN-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine
PubChem CID142918117
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine
SMILESCCN/N=C(C)/C=C/c1cccc2c1OCO2
InChIInChI=1S/C13H16N2O2/c1-3-14-15-10(2)7-8-11-5-4-6-12-13(11)17-9-16-12/h4-8,14H,3,9H2,1-2H3/b8-7+,15-10+
InChIKeyPAQLJFIKIPOAFD-ARADJAMMSA-N
XLogP2.41
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
4-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 102486201
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
CID 45109131
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
CID 166431351

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine?
The IUPAC name of N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine (CID 142918117) is N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine.
What is the SMILES notation for N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine?
The canonical SMILES for N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine is CCN/N=C(C)/C=C/c1cccc2c1OCO2.
What is the InChIKey of N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine?
The InChIKey is PAQLJFIKIPOAFD-ARADJAMMSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-14-15-10(2)7-8-11-5-4-6-12-13(11)17-9-16-12/h4-8,14H,3,9H2,1-2H3/b8-7+,15-10+.
What are the key properties of N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine?
N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine has a molecular weight of 232.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine is sourced from PubChem (CID 142918117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).