N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine

C15H21Cl2NO3 — CID 106437144

IUPACN-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)cc(OC)c1OC/C(C)=C/Cl
InChIInChI=1S/C15H21Cl2NO3/c1-11(8-16)10-21-15-12(9-18-4-5-19-2)6-13(17)7-14(15)20-3/h6-8,18H,4-5,9-10H2,1-3H3/b11-8+
InChIKeyIGKGOPVEKGXJSE-DHZHZOJOSA-N
MW334.24 g/mol
LogP3.61
Rot. Bonds9

About N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine

N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine (PubChem CID 106437144) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
PubChem CID106437144
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC NameN-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)cc(OC)c1OC/C(C)=C/Cl
InChIInChI=1S/C15H21Cl2NO3/c1-11(8-16)10-21-15-12(9-18-4-5-19-2)6-13(17)7-14(15)20-3/h6-8,18H,4-5,9-10H2,1-3H3/b11-8+
InChIKeyIGKGOPVEKGXJSE-DHZHZOJOSA-N
XLogP3.61
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.61
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-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
CID 104665187
2-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propanoic acid
CID 104665197
1-[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]butan-2-amine
CID 106439695
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294438
N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 79166838
2-[4-chloro-2-methoxy-6-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 104664816
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
CID 106438560
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
CID 106436928
2-[2,4-dichloro-6-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 63058152
N-[[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 104664949

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine (CID 106437144) is N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)cc(OC)c1OC/C(C)=C/Cl.
What is the InChIKey of N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine?
The InChIKey is IGKGOPVEKGXJSE-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-11(8-16)10-21-15-12(9-18-4-5-19-2)6-13(17)7-14(15)20-3/h6-8,18H,4-5,9-10H2,1-3H3/b11-8+.
What are the key properties of N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine?
N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine has a molecular weight of 334.24 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106437144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).