N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline

C22H30ClNO — CID 173228242

IUPACN-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline
SMILESC=CCCN(CCCCCCOC1=CCCC=C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO/c1-2-3-17-24(21-15-13-20(23)14-16-21)18-9-4-5-10-19-25-22-11-7-6-8-12-22/h2,7,11-16H,1,3-6,8-10,17-19H2
InChIKeyBBAYYLYGIIRGIX-UHFFFAOYSA-N
MW359.94 g/mol
LogP6.53
Rot. Bonds12

About N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline

N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline (PubChem CID 173228242) has the molecular formula C22H30ClNO and a molecular weight of 359.94 g/mol. Its IUPAC name is N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline.

Molecular Properties

Compound NameN-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline
PubChem CID173228242
Molecular FormulaC22H30ClNO
Molecular Weight359.94 g/mol
Exact Mass359.20
IUPAC NameN-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline
SMILESC=CCCN(CCCCCCOC1=CCCC=C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO/c1-2-3-17-24(21-15-13-20(23)14-16-21)18-9-4-5-10-19-25-22-11-7-6-8-12-22/h2,7,11-16H,1,3-6,8-10,17-19H2
InChIKeyBBAYYLYGIIRGIX-UHFFFAOYSA-N
XLogP6.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.94
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline?
The IUPAC name of N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline (CID 173228242) is N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline.
What is the SMILES notation for N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline?
The canonical SMILES for N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline is C=CCCN(CCCCCCOC1=CCCC=C1)c1ccc(Cl)cc1.
What is the InChIKey of N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline?
The InChIKey is BBAYYLYGIIRGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO/c1-2-3-17-24(21-15-13-20(23)14-16-21)18-9-4-5-10-19-25-22-11-7-6-8-12-22/h2,7,11-16H,1,3-6,8-10,17-19H2.
What are the key properties of N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline?
N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline has a molecular weight of 359.94 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-4-chloro-N-(6-cyclohexa-1,5-dien-1-yloxyhexyl)aniline is sourced from PubChem (CID 173228242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).