4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde

C17H24N2O — CID 144690325

IUPAC4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde
SMILESC=O.Nc1ccc(CCNCCC2=CCCC=C2)cc1
InChIInChI=1S/C16H22N2.CH2O/c17-16-8-6-15(7-9-16)11-13-18-12-10-14-4-2-1-3-5-14;1-2/h2,4-9,18H,1,3,10-13,17H2;1H2
InChIKeyZEBNXVJSKUSWRZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.88
Rot. Bonds6

About 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde

4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde (PubChem CID 144690325) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde.

Molecular Properties

Compound Name4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde
PubChem CID144690325
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde
SMILESC=O.Nc1ccc(CCNCCC2=CCCC=C2)cc1
InChIInChI=1S/C16H22N2.CH2O/c17-16-8-6-15(7-9-16)11-13-18-12-10-14-4-2-1-3-5-14;1-2/h2,4-9,18H,1,3,10-13,17H2;1H2
InChIKeyZEBNXVJSKUSWRZ-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde?
The IUPAC name of 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde (CID 144690325) is 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde.
What is the SMILES notation for 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde?
The canonical SMILES for 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde is C=O.Nc1ccc(CCNCCC2=CCCC=C2)cc1.
What is the InChIKey of 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde?
The InChIKey is ZEBNXVJSKUSWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2.CH2O/c17-16-8-6-15(7-9-16)11-13-18-12-10-14-4-2-1-3-5-14;1-2/h2,4-9,18H,1,3,10-13,17H2;1H2.
What are the key properties of 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde?
4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde has a molecular weight of 272.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde is sourced from PubChem (CID 144690325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).