3-pent-2-ynoxyaniline

C11H13NO — CID 45091199

IUPAC3-pent-2-ynoxyaniline
SMILESCCC#CCOc1cccc(N)c1
InChIInChI=1S/C11H13NO/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9H,2,8,12H2,1H3
InChIKeyWDVYLZYBCPMVLM-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.06
Rot. Bonds2

About 3-pent-2-ynoxyaniline

3-pent-2-ynoxyaniline (PubChem CID 45091199) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-pent-2-ynoxyaniline.

Molecular Properties

Compound Name3-pent-2-ynoxyaniline
PubChem CID45091199
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-pent-2-ynoxyaniline
SMILESCCC#CCOc1cccc(N)c1
InChIInChI=1S/C11H13NO/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9H,2,8,12H2,1H3
InChIKeyWDVYLZYBCPMVLM-UHFFFAOYSA-N
XLogP2.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-(dimethylamino)propoxy]aniline
CID 169112356
1,3-bis(hex-3-ynoxy)benzene
CID 91430749
1-but-2-ynoxy-3-methoxybenzene
CID 12759697
ethane;3-prop-2-enoxyaniline
CID 143673688
3-(3-propoxypropoxy)aniline
CID 43247836
3-(2,2-diethoxyethoxy)aniline
CID 81089807
3-(3-aminophenoxy)-2-methylpropanenitrile
CID 61036010
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
3-(2-fluoro-2-methylpropoxy)aniline
CID 84659068
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[(3,5-dimethylphenyl)methoxy]aniline
CID 54909105

Frequently Asked Questions

What is the IUPAC name of 3-pent-2-ynoxyaniline?
The IUPAC name of 3-pent-2-ynoxyaniline (CID 45091199) is 3-pent-2-ynoxyaniline.
What is the SMILES notation for 3-pent-2-ynoxyaniline?
The canonical SMILES for 3-pent-2-ynoxyaniline is CCC#CCOc1cccc(N)c1.
What is the InChIKey of 3-pent-2-ynoxyaniline?
The InChIKey is WDVYLZYBCPMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-3-4-8-13-11-7-5-6-10(12)9-11/h5-7,9H,2,8,12H2,1H3.
What are the key properties of 3-pent-2-ynoxyaniline?
3-pent-2-ynoxyaniline has a molecular weight of 175.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-2-ynoxyaniline is sourced from PubChem (CID 45091199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).