N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine

C14H18Cl3NO3 — CID 79166838

IUPACN-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)c(OCC(Cl)=CCl)c(OC)c1
InChIInChI=1S/C14H18Cl3NO3/c1-19-4-3-18-8-10-5-12(17)14(13(6-10)20-2)21-9-11(16)7-15/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeyDXCRYMYTXGDFDD-UHFFFAOYSA-N
MW354.66 g/mol
LogP3.78
Rot. Bonds9

About N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine (PubChem CID 79166838) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
PubChem CID79166838
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC NameN-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)c(OCC(Cl)=CCl)c(OC)c1
InChIInChI=1S/C14H18Cl3NO3/c1-19-4-3-18-8-10-5-12(17)14(13(6-10)20-2)21-9-11(16)7-15/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeyDXCRYMYTXGDFDD-UHFFFAOYSA-N
XLogP3.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
1-[4-(2,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 79167417
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107890952
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
2-[2-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 4716345
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 106436918
N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
CID 106437144
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
2,6-dimethoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 3614509

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine (CID 79166838) is N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)c(OCC(Cl)=CCl)c(OC)c1.
What is the InChIKey of N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine?
The InChIKey is DXCRYMYTXGDFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c1-19-4-3-18-8-10-5-12(17)14(13(6-10)20-2)21-9-11(16)7-15/h5-7,18H,3-4,8-9H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine has a molecular weight of 354.66 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79166838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).