1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine

C14H12Cl3NO — CID 44563242

IUPAC1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl3NO/c1-18-8-9-6-10(15)2-5-14(9)19-11-3-4-12(16)13(17)7-11/h2-7,18H,8H2,1H3
InChIKeyMRDDAOFLRIQUHE-UHFFFAOYSA-N
MW316.62 g/mol
LogP5.16
Rot. Bonds4

About 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine

1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine (PubChem CID 44563242) has the molecular formula C14H12Cl3NO and a molecular weight of 316.62 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
PubChem CID44563242
Molecular FormulaC14H12Cl3NO
Molecular Weight316.62 g/mol
Exact Mass315.00
IUPAC Name1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl3NO/c1-18-8-9-6-10(15)2-5-14(9)19-11-3-4-12(16)13(17)7-11/h2-7,18H,8H2,1H3
InChIKeyMRDDAOFLRIQUHE-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine (CID 44563242) is 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is MRDDAOFLRIQUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO/c1-18-8-9-6-10(15)2-5-14(9)19-11-3-4-12(16)13(17)7-11/h2-7,18H,8H2,1H3.
What are the key properties of 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 316.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 44563242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).