N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine

C9H17Cl2NO — CID 79167369

IUPACN-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCC(Cl)=CCl)C(C)C
InChIInChI=1S/C9H17Cl2NO/c1-7(2)9(6-13-3)12-5-8(11)4-10/h4,7,9,12H,5-6H2,1-3H3
InChIKeyMGAAVPVVTWRBJT-UHFFFAOYSA-N
MW226.15 g/mol
LogP2.57
Rot. Bonds6

About N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine

N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine (PubChem CID 79167369) has the molecular formula C9H17Cl2NO and a molecular weight of 226.15 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine
PubChem CID79167369
Molecular FormulaC9H17Cl2NO
Molecular Weight226.15 g/mol
Exact Mass225.07
IUPAC NameN-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCC(Cl)=CCl)C(C)C
InChIInChI=1S/C9H17Cl2NO/c1-7(2)9(6-13-3)12-5-8(11)4-10/h4,7,9,12H,5-6H2,1-3H3
InChIKeyMGAAVPVVTWRBJT-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine (CID 79167369) is N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine is COCC(NCC(Cl)=CCl)C(C)C.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
The InChIKey is MGAAVPVVTWRBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO/c1-7(2)9(6-13-3)12-5-8(11)4-10/h4,7,9,12H,5-6H2,1-3H3.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine has a molecular weight of 226.15 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 79167369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).