(2S)-2-(2-methylanilino)oxyheptanal

C14H21NO2 — CID 59053281

IUPAC(2S)-2-(2-methylanilino)oxyheptanal
SMILESCCCCC[C@@H](C=O)ONc1ccccc1C
InChIInChI=1S/C14H21NO2/c1-3-4-5-9-13(11-16)17-15-14-10-7-6-8-12(14)2/h6-8,10-11,13,15H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKeyIKOJVLLKLGNMEP-ZDUSSCGKSA-N
MW235.33 g/mol
LogP3.49
Rot. Bonds8

About (2S)-2-(2-methylanilino)oxyheptanal

(2S)-2-(2-methylanilino)oxyheptanal (PubChem CID 59053281) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-(2-methylanilino)oxyheptanal.

Molecular Properties

Compound Name(2S)-2-(2-methylanilino)oxyheptanal
PubChem CID59053281
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2S)-2-(2-methylanilino)oxyheptanal
SMILESCCCCC[C@@H](C=O)ONc1ccccc1C
InChIInChI=1S/C14H21NO2/c1-3-4-5-9-13(11-16)17-15-14-10-7-6-8-12(14)2/h6-8,10-11,13,15H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKeyIKOJVLLKLGNMEP-ZDUSSCGKSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylanilino)oxyheptanal?
The IUPAC name of (2S)-2-(2-methylanilino)oxyheptanal (CID 59053281) is (2S)-2-(2-methylanilino)oxyheptanal.
What is the SMILES notation for (2S)-2-(2-methylanilino)oxyheptanal?
The canonical SMILES for (2S)-2-(2-methylanilino)oxyheptanal is CCCCC[C@@H](C=O)ONc1ccccc1C.
What is the InChIKey of (2S)-2-(2-methylanilino)oxyheptanal?
The InChIKey is IKOJVLLKLGNMEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-9-13(11-16)17-15-14-10-7-6-8-12(14)2/h6-8,10-11,13,15H,3-5,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(2-methylanilino)oxyheptanal?
(2S)-2-(2-methylanilino)oxyheptanal has a molecular weight of 235.33 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylanilino)oxyheptanal is sourced from PubChem (CID 59053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).