N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine

C13H18Cl3N — CID 19063936

IUPACN-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCC(Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl3N/c1-4-13(2,3)17-8-12(16)9-5-6-10(14)11(15)7-9/h5-7,12,17H,4,8H2,1-3H3
InChIKeyXHCBYJCCEBSBPW-UHFFFAOYSA-N
MW294.65 g/mol
LogP5.05
Rot. Bonds5

About N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine

N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine (PubChem CID 19063936) has the molecular formula C13H18Cl3N and a molecular weight of 294.65 g/mol. Its IUPAC name is N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine
PubChem CID19063936
Molecular FormulaC13H18Cl3N
Molecular Weight294.65 g/mol
Exact Mass293.05
IUPAC NameN-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCC(Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl3N/c1-4-13(2,3)17-8-12(16)9-5-6-10(14)11(15)7-9/h5-7,12,17H,4,8H2,1-3H3
InChIKeyXHCBYJCCEBSBPW-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
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-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine?
The IUPAC name of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine (CID 19063936) is N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine is CCC(C)(C)NCC(Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine?
The InChIKey is XHCBYJCCEBSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N/c1-4-13(2,3)17-8-12(16)9-5-6-10(14)11(15)7-9/h5-7,12,17H,4,8H2,1-3H3.
What are the key properties of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine?
N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine has a molecular weight of 294.65 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine is sourced from PubChem (CID 19063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).