ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline

C12H19NO2 — CID 142184021

IUPACethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline
SMILESCC.CC1(c2cccc(N)c2)OCCO1
InChIInChI=1S/C10H13NO2.C2H6/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8;1-2/h2-4,7H,5-6,11H2,1H3;1-2H3
InChIKeyLKEKOYZIQOKBQM-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.51
Rot. Bonds1

About ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline

ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline (PubChem CID 142184021) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline.

Molecular Properties

Compound Nameethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline
PubChem CID142184021
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline
SMILESCC.CC1(c2cccc(N)c2)OCCO1
InChIInChI=1S/C10H13NO2.C2H6/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8;1-2/h2-4,7H,5-6,11H2,1H3;1-2H3
InChIKeyLKEKOYZIQOKBQM-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phosphane
CID 88999598
3-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
CID 18461628
2-[3-(chloromethyl)phenyl]-2-methyl-1,3-dioxolane
CID 23439917
2-(2,3-dihydro-1H-inden-5-yl)-2-methyl-1,3-dioxolane
CID 82126227
2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168543527
3-(1-aminocyclopentyl)aniline
CID 117047301
4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid
CID 57043810
2,6-dimethyl-N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]pyrimidin-4-amine
CID 125423856
3-(3-fluorooxan-3-yl)aniline
CID 105448971
2-(3-bromo-4-chlorophenyl)-2-methyl-1,3-dioxolane
CID 138376214
2-chloro-5-(2-methyl-1,3-dioxolan-2-yl)phenol
CID 71328780
3-[1-(1-fluoroethyl)cyclopropyl]aniline
CID 84718251

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline?
The IUPAC name of ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline (CID 142184021) is ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline.
What is the SMILES notation for ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline?
The canonical SMILES for ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline is CC.CC1(c2cccc(N)c2)OCCO1.
What is the InChIKey of ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline?
The InChIKey is LKEKOYZIQOKBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H6/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8;1-2/h2-4,7H,5-6,11H2,1H3;1-2H3.
What are the key properties of ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline?
ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline has a molecular weight of 209.29 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline is sourced from PubChem (CID 142184021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).