3-chloro-N,N-dioctylpropanamide

C19H38ClNO — CID 533197

IUPAC3-chloro-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCl
InChIInChI=1S/C19H38ClNO/c1-3-5-7-9-11-13-17-21(19(22)15-16-20)18-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeySLCJNBBZBLGJLW-UHFFFAOYSA-N
MW331.97 g/mol
LogP6.16
Rot. Bonds16

About 3-chloro-N,N-dioctylpropanamide

3-chloro-N,N-dioctylpropanamide (PubChem CID 533197) has the molecular formula C19H38ClNO and a molecular weight of 331.97 g/mol. Its IUPAC name is 3-chloro-N,N-dioctylpropanamide.

Molecular Properties

Compound Name3-chloro-N,N-dioctylpropanamide
PubChem CID533197
Molecular FormulaC19H38ClNO
Molecular Weight331.97 g/mol
Exact Mass331.26
IUPAC Name3-chloro-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCl
InChIInChI=1S/C19H38ClNO/c1-3-5-7-9-11-13-17-21(19(22)15-16-20)18-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeySLCJNBBZBLGJLW-UHFFFAOYSA-N
XLogP6.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.97
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dioctylpropanamide?
The IUPAC name of 3-chloro-N,N-dioctylpropanamide (CID 533197) is 3-chloro-N,N-dioctylpropanamide.
What is the SMILES notation for 3-chloro-N,N-dioctylpropanamide?
The canonical SMILES for 3-chloro-N,N-dioctylpropanamide is CCCCCCCCN(CCCCCCCC)C(=O)CCCl.
What is the InChIKey of 3-chloro-N,N-dioctylpropanamide?
The InChIKey is SLCJNBBZBLGJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38ClNO/c1-3-5-7-9-11-13-17-21(19(22)15-16-20)18-14-12-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 3-chloro-N,N-dioctylpropanamide?
3-chloro-N,N-dioctylpropanamide has a molecular weight of 331.97 g/mol, XLogP of 6.16, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dioctylpropanamide is sourced from PubChem (CID 533197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).