N,N-bis(2-chloroethyl)-2-ethylbutanamide

C10H19Cl2NO — CID 79018634

IUPACN,N-bis(2-chloroethyl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)N(CCCl)CCCl
InChIInChI=1S/C10H19Cl2NO/c1-3-9(4-2)10(14)13(7-5-11)8-6-12/h9H,3-8H2,1-2H3
InChIKeyXDRAGCRGZAWNMS-UHFFFAOYSA-N
MW240.17 g/mol
LogP2.73
Rot. Bonds7

About N,N-bis(2-chloroethyl)-2-ethylbutanamide

N,N-bis(2-chloroethyl)-2-ethylbutanamide (PubChem CID 79018634) has the molecular formula C10H19Cl2NO and a molecular weight of 240.17 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-ethylbutanamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-ethylbutanamide
PubChem CID79018634
Molecular FormulaC10H19Cl2NO
Molecular Weight240.17 g/mol
Exact Mass239.08
IUPAC NameN,N-bis(2-chloroethyl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)N(CCCl)CCCl
InChIInChI=1S/C10H19Cl2NO/c1-3-9(4-2)10(14)13(7-5-11)8-6-12/h9H,3-8H2,1-2H3
InChIKeyXDRAGCRGZAWNMS-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-ethylbutanamide?
The IUPAC name of N,N-bis(2-chloroethyl)-2-ethylbutanamide (CID 79018634) is N,N-bis(2-chloroethyl)-2-ethylbutanamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-ethylbutanamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-ethylbutanamide is CCC(CC)C(=O)N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-ethylbutanamide?
The InChIKey is XDRAGCRGZAWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2NO/c1-3-9(4-2)10(14)13(7-5-11)8-6-12/h9H,3-8H2,1-2H3.
What are the key properties of N,N-bis(2-chloroethyl)-2-ethylbutanamide?
N,N-bis(2-chloroethyl)-2-ethylbutanamide has a molecular weight of 240.17 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-2-ethylbutanamide is sourced from PubChem (CID 79018634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).