2-chloro-N,N-dioctylpropanamide

C19H38ClNO — CID 533086

IUPAC2-chloro-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C(C)Cl
InChIInChI=1S/C19H38ClNO/c1-4-6-8-10-12-14-16-21(19(22)18(3)20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeySFIDWMGWNSNDKS-UHFFFAOYSA-N
MW331.97 g/mol
LogP6.16
Rot. Bonds15

About 2-chloro-N,N-dioctylpropanamide

2-chloro-N,N-dioctylpropanamide (PubChem CID 533086) has the molecular formula C19H38ClNO and a molecular weight of 331.97 g/mol. Its IUPAC name is 2-chloro-N,N-dioctylpropanamide.

Molecular Properties

Compound Name2-chloro-N,N-dioctylpropanamide
PubChem CID533086
Molecular FormulaC19H38ClNO
Molecular Weight331.97 g/mol
Exact Mass331.26
IUPAC Name2-chloro-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C(C)Cl
InChIInChI=1S/C19H38ClNO/c1-4-6-8-10-12-14-16-21(19(22)18(3)20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeySFIDWMGWNSNDKS-UHFFFAOYSA-N
XLogP6.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
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 2-chloro-N,N-dioctylpropanamide?
The IUPAC name of 2-chloro-N,N-dioctylpropanamide (CID 533086) is 2-chloro-N,N-dioctylpropanamide.
What is the SMILES notation for 2-chloro-N,N-dioctylpropanamide?
The canonical SMILES for 2-chloro-N,N-dioctylpropanamide is CCCCCCCCN(CCCCCCCC)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N,N-dioctylpropanamide?
The InChIKey is SFIDWMGWNSNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38ClNO/c1-4-6-8-10-12-14-16-21(19(22)18(3)20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 2-chloro-N,N-dioctylpropanamide?
2-chloro-N,N-dioctylpropanamide has a molecular weight of 331.97 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dioctylpropanamide is sourced from PubChem (CID 533086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).