4-chloro-N-(pentan-3-ylideneamino)benzamide

C12H15ClN2O — CID 3294379

IUPAC4-chloro-N-(pentan-3-ylideneamino)benzamide
SMILESCCC(CC)=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O/c1-3-11(4-2)14-15-12(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyWTCLSTRWULIZPI-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.25
Rot. Bonds4

About 4-chloro-N-(pentan-3-ylideneamino)benzamide

4-chloro-N-(pentan-3-ylideneamino)benzamide (PubChem CID 3294379) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-chloro-N-(pentan-3-ylideneamino)benzamide.

Molecular Properties

Compound Name4-chloro-N-(pentan-3-ylideneamino)benzamide
PubChem CID3294379
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-chloro-N-(pentan-3-ylideneamino)benzamide
SMILESCCC(CC)=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O/c1-3-11(4-2)14-15-12(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyWTCLSTRWULIZPI-UHFFFAOYSA-N
XLogP3.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-chloro-N-(pentan-3-ylideneamino)benzamide?
The IUPAC name of 4-chloro-N-(pentan-3-ylideneamino)benzamide (CID 3294379) is 4-chloro-N-(pentan-3-ylideneamino)benzamide.
What is the SMILES notation for 4-chloro-N-(pentan-3-ylideneamino)benzamide?
The canonical SMILES for 4-chloro-N-(pentan-3-ylideneamino)benzamide is CCC(CC)=NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(pentan-3-ylideneamino)benzamide?
The InChIKey is WTCLSTRWULIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-11(4-2)14-15-12(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-N-(pentan-3-ylideneamino)benzamide?
4-chloro-N-(pentan-3-ylideneamino)benzamide has a molecular weight of 238.72 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(pentan-3-ylideneamino)benzamide is sourced from PubChem (CID 3294379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).