ethane;3-prop-2-enoxyaniline

C11H17NO — CID 143673688

IUPACethane;3-prop-2-enoxyaniline
SMILESC=CCOc1cccc(N)c1.CC
InChIInChI=1S/C9H11NO.C2H6/c1-2-6-11-9-5-3-4-8(10)7-9;1-2/h2-5,7H,1,6,10H2;1-2H3
InChIKeyLBSWDKBHPHEAOX-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.86
Rot. Bonds3

About ethane;3-prop-2-enoxyaniline

ethane;3-prop-2-enoxyaniline (PubChem CID 143673688) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethane;3-prop-2-enoxyaniline.

Molecular Properties

Compound Nameethane;3-prop-2-enoxyaniline
PubChem CID143673688
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethane;3-prop-2-enoxyaniline
SMILESC=CCOc1cccc(N)c1.CC
InChIInChI=1S/C9H11NO.C2H6/c1-2-6-11-9-5-3-4-8(10)7-9;1-2/h2-5,7H,1,6,10H2;1-2H3
InChIKeyLBSWDKBHPHEAOX-UHFFFAOYSA-N
XLogP2.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-aminophenoxy)-2-methylbut-2-en-1-ol
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(3-prop-2-enoxyphenyl)azanium
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3-[6-[methyl(prop-2-enyl)amino]hexoxy]aniline
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1-prop-2-enoxy-3-prop-2-enylbenzene
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2-methyl-1-(3-prop-2-enoxyphenyl)propan-1-amine
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3-prop-2-enoxybenzenesulfonamide
CID 71302797
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
1-(2-methylprop-1-enyl)-3-prop-2-enoxybenzene
CID 170196705
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[4-(3-methylphenoxy)butoxy]aniline
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Frequently Asked Questions

What is the IUPAC name of ethane;3-prop-2-enoxyaniline?
The IUPAC name of ethane;3-prop-2-enoxyaniline (CID 143673688) is ethane;3-prop-2-enoxyaniline.
What is the SMILES notation for ethane;3-prop-2-enoxyaniline?
The canonical SMILES for ethane;3-prop-2-enoxyaniline is C=CCOc1cccc(N)c1.CC.
What is the InChIKey of ethane;3-prop-2-enoxyaniline?
The InChIKey is LBSWDKBHPHEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C2H6/c1-2-6-11-9-5-3-4-8(10)7-9;1-2/h2-5,7H,1,6,10H2;1-2H3.
What are the key properties of ethane;3-prop-2-enoxyaniline?
ethane;3-prop-2-enoxyaniline has a molecular weight of 179.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-prop-2-enoxyaniline is sourced from PubChem (CID 143673688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).