4-(pent-4-enoxymethyl)aniline

C12H17NO — CID 155822059

IUPAC4-(pent-4-enoxymethyl)aniline
SMILESC=CCCCOCc1ccc(N)cc1
InChIInChI=1S/C12H17NO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h2,5-8H,1,3-4,9-10,13H2
InChIKeySKLHBWCEWQAWOS-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.75
Rot. Bonds6

About 4-(pent-4-enoxymethyl)aniline

4-(pent-4-enoxymethyl)aniline (PubChem CID 155822059) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-(pent-4-enoxymethyl)aniline.

Molecular Properties

Compound Name4-(pent-4-enoxymethyl)aniline
PubChem CID155822059
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-(pent-4-enoxymethyl)aniline
SMILESC=CCCCOCc1ccc(N)cc1
InChIInChI=1S/C12H17NO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h2,5-8H,1,3-4,9-10,13H2
InChIKeySKLHBWCEWQAWOS-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pent-4-enoxymethyl)aniline?
The IUPAC name of 4-(pent-4-enoxymethyl)aniline (CID 155822059) is 4-(pent-4-enoxymethyl)aniline.
What is the SMILES notation for 4-(pent-4-enoxymethyl)aniline?
The canonical SMILES for 4-(pent-4-enoxymethyl)aniline is C=CCCCOCc1ccc(N)cc1.
What is the InChIKey of 4-(pent-4-enoxymethyl)aniline?
The InChIKey is SKLHBWCEWQAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h2,5-8H,1,3-4,9-10,13H2.
What are the key properties of 4-(pent-4-enoxymethyl)aniline?
4-(pent-4-enoxymethyl)aniline has a molecular weight of 191.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-4-enoxymethyl)aniline is sourced from PubChem (CID 155822059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).