5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline

C14H19NO4 — CID 82057209

IUPAC5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline
SMILESC=CCOc1c(N)cc(C2OCCCO2)cc1OC
InChIInChI=1S/C14H19NO4/c1-3-5-17-13-11(15)8-10(9-12(13)16-2)14-18-6-4-7-19-14/h3,8-9,14H,1,4-7,15H2,2H3
InChIKeyOXPRDPPBEUCJAD-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.28
Rot. Bonds5

About 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline

5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline (PubChem CID 82057209) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline
PubChem CID82057209
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline
SMILESC=CCOc1c(N)cc(C2OCCCO2)cc1OC
InChIInChI=1S/C14H19NO4/c1-3-5-17-13-11(15)8-10(9-12(13)16-2)14-18-6-4-7-19-14/h3,8-9,14H,1,4-7,15H2,2H3
InChIKeyOXPRDPPBEUCJAD-UHFFFAOYSA-N
XLogP2.28
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290301
4,6,11,13,18,20,25,27-octamethoxy-5,12,19,26-tetrakis(prop-2-enoxy)pentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene
CID 71734980
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
2-butoxy-5-(1,3-dioxan-2-yl)aniline
CID 82057123
5-ethenyl-2,3-dimethoxyaniline
CID 14166975
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline
CID 82057117
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133622
(2R,5R)-2-(3-methoxy-5-methylsulfonyl-4-prop-2-enoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 67936629
4,5-dimethoxy-2-prop-2-enylaniline
CID 606353
3-iodo-5-methoxy-4-prop-2-enoxybenzamide
CID 27186888

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline?
The IUPAC name of 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline (CID 82057209) is 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline?
The canonical SMILES for 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline is C=CCOc1c(N)cc(C2OCCCO2)cc1OC.
What is the InChIKey of 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline?
The InChIKey is OXPRDPPBEUCJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-5-17-13-11(15)8-10(9-12(13)16-2)14-18-6-4-7-19-14/h3,8-9,14H,1,4-7,15H2,2H3.
What are the key properties of 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline?
5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline has a molecular weight of 265.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-2-yl)-3-methoxy-2-prop-2-enoxyaniline is sourced from PubChem (CID 82057209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).