N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine

C16H14Cl3NO — CID 114856520

IUPACN-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
SMILESClc1ccc(CNC2CC2)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl3NO/c17-11-2-1-10(9-20-12-3-4-12)16(7-11)21-13-5-6-14(18)15(19)8-13/h1-2,5-8,12,20H,3-4,9H2
InChIKeyIIIIYMSXOMDKFU-UHFFFAOYSA-N
MW342.65 g/mol
LogP5.69
Rot. Bonds5

About N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine

N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine (PubChem CID 114856520) has the molecular formula C16H14Cl3NO and a molecular weight of 342.65 g/mol. Its IUPAC name is N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
PubChem CID114856520
Molecular FormulaC16H14Cl3NO
Molecular Weight342.65 g/mol
Exact Mass341.01
IUPAC NameN-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
SMILESClc1ccc(CNC2CC2)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl3NO/c17-11-2-1-10(9-20-12-3-4-12)16(7-11)21-13-5-6-14(18)15(19)8-13/h1-2,5-8,12,20H,3-4,9H2
InChIKeyIIIIYMSXOMDKFU-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 114855307
N-[[4-chloro-2-[(5-chloro-3-pyridinyl)oxy]phenyl]methyl]cyclopropanamine
CID 114857443
N-[[3-chloro-4-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151000
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 114857170
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
N-[[3-(4-chloro-3-fluorophenoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 105075896
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271
N-[[4-(2,5-dichlorophenoxy)-6-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 81254374
N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]cyclopropanamine
CID 114856120
N-[[4-(4-chlorophenoxy)-6-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 81251064
N-[[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151397
1-[4-chloro-2-(3-chloro-4-fluorophenoxy)phenyl]-N-methylmethanamine
CID 44562614

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine (CID 114856520) is N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine is Clc1ccc(CNC2CC2)c(Oc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is IIIIYMSXOMDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO/c17-11-2-1-10(9-20-12-3-4-12)16(7-11)21-13-5-6-14(18)15(19)8-13/h1-2,5-8,12,20H,3-4,9H2.
What are the key properties of N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine?
N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 342.65 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114856520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).