N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine

C16H25Cl3N2 — CID 101180694

IUPACN-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1c(Cl)cc(Cl)c(Cl)c1CN(CC)CC
InChIInChI=1S/C16H25Cl3N2/c1-5-20(6-2)10-12-13(11-21(7-3)8-4)16(19)15(18)9-14(12)17/h9H,5-8,10-11H2,1-4H3
InChIKeyKSMUCDKJBMBLEU-UHFFFAOYSA-N
MW351.75 g/mol
LogP5.33
Rot. Bonds8

About N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine

N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine (PubChem CID 101180694) has the molecular formula C16H25Cl3N2 and a molecular weight of 351.75 g/mol. Its IUPAC name is N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine
PubChem CID101180694
Molecular FormulaC16H25Cl3N2
Molecular Weight351.75 g/mol
Exact Mass350.11
IUPAC NameN-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1c(Cl)cc(Cl)c(Cl)c1CN(CC)CC
InChIInChI=1S/C16H25Cl3N2/c1-5-20(6-2)10-12-13(11-21(7-3)8-4)16(19)15(18)9-14(12)17/h9H,5-8,10-11H2,1-4H3
InChIKeyKSMUCDKJBMBLEU-UHFFFAOYSA-N
XLogP5.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.75
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine (CID 101180694) is N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine is CCN(CC)Cc1c(Cl)cc(Cl)c(Cl)c1CN(CC)CC.
What is the InChIKey of N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine?
The InChIKey is KSMUCDKJBMBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl3N2/c1-5-20(6-2)10-12-13(11-21(7-3)8-4)16(19)15(18)9-14(12)17/h9H,5-8,10-11H2,1-4H3.
What are the key properties of N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine?
N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine has a molecular weight of 351.75 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3,4,6-trichloro-2-(diethylaminomethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 101180694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).