(E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal

C16H17NO — CID 175120657

IUPAC(E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal
SMILESCC/C(C=O)=C(\N)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H17NO/c1-2-13(11-18)16(17)10-12-7-8-14-5-3-4-6-15(14)9-12/h3-9,11H,2,10,17H2,1H3/b16-13+
InChIKeyPEXBSZFPYRAWGB-DTQAZKPQSA-N
MW239.32 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal

(E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal (PubChem CID 175120657) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal.

Molecular Properties

Compound Name(E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal
PubChem CID175120657
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal
SMILESCC/C(C=O)=C(\N)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H17NO/c1-2-13(11-18)16(17)10-12-7-8-14-5-3-4-6-15(14)9-12/h3-9,11H,2,10,17H2,1H3/b16-13+
InChIKeyPEXBSZFPYRAWGB-DTQAZKPQSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal?
The IUPAC name of (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal (CID 175120657) is (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal.
What is the SMILES notation for (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal?
The canonical SMILES for (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal is CC/C(C=O)=C(\N)Cc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal?
The InChIKey is PEXBSZFPYRAWGB-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-13(11-18)16(17)10-12-7-8-14-5-3-4-6-15(14)9-12/h3-9,11H,2,10,17H2,1H3/b16-13+.
What are the key properties of (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal?
(E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal has a molecular weight of 239.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-ethyl-4-naphthalen-2-ylbut-2-enal is sourced from PubChem (CID 175120657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).