(2S,3S)-2-anilino-3-phenylbutanal

C16H17NO — CID 172564235

IUPAC(2S,3S)-2-anilino-3-phenylbutanal
SMILESC[C@@H](c1ccccc1)[C@@H](C=O)Nc1ccccc1
InChIInChI=1S/C16H17NO/c1-13(14-8-4-2-5-9-14)16(12-18)17-15-10-6-3-7-11-15/h2-13,16-17H,1H3/t13-,16+/m0/s1
InChIKeyFNBQZHWUSIZQED-XJKSGUPXSA-N
MW239.32 g/mol
LogP3.47
Rot. Bonds5

About (2S,3S)-2-anilino-3-phenylbutanal

(2S,3S)-2-anilino-3-phenylbutanal (PubChem CID 172564235) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (2S,3S)-2-anilino-3-phenylbutanal.

Molecular Properties

Compound Name(2S,3S)-2-anilino-3-phenylbutanal
PubChem CID172564235
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(2S,3S)-2-anilino-3-phenylbutanal
SMILESC[C@@H](c1ccccc1)[C@@H](C=O)Nc1ccccc1
InChIInChI=1S/C16H17NO/c1-13(14-8-4-2-5-9-14)16(12-18)17-15-10-6-3-7-11-15/h2-13,16-17H,1H3/t13-,16+/m0/s1
InChIKeyFNBQZHWUSIZQED-XJKSGUPXSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-anilino-3-phenylbutanal?
The IUPAC name of (2S,3S)-2-anilino-3-phenylbutanal (CID 172564235) is (2S,3S)-2-anilino-3-phenylbutanal.
What is the SMILES notation for (2S,3S)-2-anilino-3-phenylbutanal?
The canonical SMILES for (2S,3S)-2-anilino-3-phenylbutanal is C[C@@H](c1ccccc1)[C@@H](C=O)Nc1ccccc1.
What is the InChIKey of (2S,3S)-2-anilino-3-phenylbutanal?
The InChIKey is FNBQZHWUSIZQED-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H17NO/c1-13(14-8-4-2-5-9-14)16(12-18)17-15-10-6-3-7-11-15/h2-13,16-17H,1H3/t13-,16+/m0/s1.
What are the key properties of (2S,3S)-2-anilino-3-phenylbutanal?
(2S,3S)-2-anilino-3-phenylbutanal has a molecular weight of 239.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-anilino-3-phenylbutanal is sourced from PubChem (CID 172564235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).