(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine

C17H17NO3 — CID 19734306

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine
SMILESCNC/C=C(\Oc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3/c1-18-10-9-15(21-14-5-3-2-4-6-14)13-7-8-16-17(11-13)20-12-19-16/h2-9,11,18H,10,12H2,1H3/b15-9-
InChIKeyKKVZJBYVLPVHKP-DHDCSXOGSA-N
MW283.33 g/mol
LogP3.05
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine

(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine (PubChem CID 19734306) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine
PubChem CID19734306
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine
SMILESCNC/C=C(\Oc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3/c1-18-10-9-15(21-14-5-3-2-4-6-14)13-7-8-16-17(11-13)20-12-19-16/h2-9,11,18H,10,12H2,1H3/b15-9-
InChIKeyKKVZJBYVLPVHKP-DHDCSXOGSA-N
XLogP3.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 54039899
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 154290706
5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine (CID 19734306) is (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine is CNC/C=C(\Oc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine?
The InChIKey is KKVZJBYVLPVHKP-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18-10-9-15(21-14-5-3-2-4-6-14)13-7-8-16-17(11-13)20-12-19-16/h2-9,11,18H,10,12H2,1H3/b15-9-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine?
(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine has a molecular weight of 283.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine is sourced from PubChem (CID 19734306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).