4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine

C27H33NO4 — CID 23291704

IUPAC4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine
SMILESCCCCOc1ccc(C=O)cc1.NCCc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C11H14O2.C8H11N.C8H8O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7/h4-7,9H,2-3,8H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10)
InChIKeyIAZWKDVNWPTRJJ-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.18
Rot. Bonds9

About 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine

4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine (PubChem CID 23291704) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine.

Molecular Properties

Compound Name4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine
PubChem CID23291704
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine
SMILESCCCCOc1ccc(C=O)cc1.NCCc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C11H14O2.C8H11N.C8H8O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7/h4-7,9H,2-3,8H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10)
InChIKeyIAZWKDVNWPTRJJ-UHFFFAOYSA-N
XLogP5.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
2-(4-methoxyphenyl)ethanamine;4-propoxybenzaldehyde
CID 23291631
N-[2-(4-formylphenoxy)ethyl]-N-methyl-2-phenylacetamide
CID 18998896
4-icosoxybenzaldehyde
CID 23127488
ethanol;4-octadecoxybenzaldehyde
CID 158692714
4-phenylbenzaldehyde;2-phenylethanamine
CID 23291840
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
propyl 2-(4-formylphenoxy)acetate
CID 17245126

Frequently Asked Questions

What is the IUPAC name of 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
The IUPAC name of 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine (CID 23291704) is 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine.
What is the SMILES notation for 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
The canonical SMILES for 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine is CCCCOc1ccc(C=O)cc1.NCCc1ccccc1.O=C(O)Cc1ccccc1.
What is the InChIKey of 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
The InChIKey is IAZWKDVNWPTRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C8H11N.C8H8O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7/h4-7,9H,2-3,8H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10).
What are the key properties of 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine has a molecular weight of 435.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine is sourced from PubChem (CID 23291704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).