butyl 2-(dichloroamino)-2-methylpropanoate

C8H15Cl2NO2 — CID 149151113

IUPACbutyl 2-(dichloroamino)-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)N(Cl)Cl
InChIInChI=1S/C8H15Cl2NO2/c1-4-5-6-13-7(12)8(2,3)11(9)10/h4-6H2,1-3H3
InChIKeyDNCDULWYBAVCLU-UHFFFAOYSA-N
MW228.12 g/mol
LogP2.72
Rot. Bonds5

About butyl 2-(dichloroamino)-2-methylpropanoate

butyl 2-(dichloroamino)-2-methylpropanoate (PubChem CID 149151113) has the molecular formula C8H15Cl2NO2 and a molecular weight of 228.12 g/mol. Its IUPAC name is butyl 2-(dichloroamino)-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-(dichloroamino)-2-methylpropanoate
PubChem CID149151113
Molecular FormulaC8H15Cl2NO2
Molecular Weight228.12 g/mol
Exact Mass227.05
IUPAC Namebutyl 2-(dichloroamino)-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)N(Cl)Cl
InChIInChI=1S/C8H15Cl2NO2/c1-4-5-6-13-7(12)8(2,3)11(9)10/h4-6H2,1-3H3
InChIKeyDNCDULWYBAVCLU-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
azane;butyl 2,2-diethylbutanoate;N,N-dimethylmethanamine
CID 174553144
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dichloroamino)-2-methylpropanoate?
The IUPAC name of butyl 2-(dichloroamino)-2-methylpropanoate (CID 149151113) is butyl 2-(dichloroamino)-2-methylpropanoate.
What is the SMILES notation for butyl 2-(dichloroamino)-2-methylpropanoate?
The canonical SMILES for butyl 2-(dichloroamino)-2-methylpropanoate is CCCCOC(=O)C(C)(C)N(Cl)Cl.
What is the InChIKey of butyl 2-(dichloroamino)-2-methylpropanoate?
The InChIKey is DNCDULWYBAVCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NO2/c1-4-5-6-13-7(12)8(2,3)11(9)10/h4-6H2,1-3H3.
What are the key properties of butyl 2-(dichloroamino)-2-methylpropanoate?
butyl 2-(dichloroamino)-2-methylpropanoate has a molecular weight of 228.12 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dichloroamino)-2-methylpropanoate is sourced from PubChem (CID 149151113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).