N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine

C14H20ClNO2 — CID 106436928

IUPACN-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OC/C(C)=C/Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-12(9-15)11-18-14-5-3-13(4-6-14)10-16-7-8-17-2/h3-6,9,16H,7-8,10-11H2,1-2H3/b12-9+
InChIKeyNPXXUARKJYOYNQ-FMIVXFBMSA-N
MW269.77 g/mol
LogP2.94
Rot. Bonds8

About N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine

N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine (PubChem CID 106436928) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
PubChem CID106436928
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OC/C(C)=C/Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-12(9-15)11-18-14-5-3-13(4-6-14)10-16-7-8-17-2/h3-6,9,16H,7-8,10-11H2,1-2H3/b12-9+
InChIKeyNPXXUARKJYOYNQ-FMIVXFBMSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine with MolForge

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Related Compounds

N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine
CID 55146817
2-methoxy-N-[[4-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55146437
4-[4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 79360226
N-[[4-(2-ethylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 82927436
1-[4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114491978
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
CID 106437144
4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine
CID 106436815
2-methoxy-N-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 63190551
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 39438794
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine (CID 106436928) is N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OC/C(C)=C/Cl)cc1.
What is the InChIKey of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is NPXXUARKJYOYNQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-12(9-15)11-18-14-5-3-13(4-6-14)10-16-7-8-17-2/h3-6,9,16H,7-8,10-11H2,1-2H3/b12-9+.
What are the key properties of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine?
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 269.77 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106436928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).