N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine

C13H18ClNO2 — CID 55146817

IUPACN-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine
SMILESC=C(Cl)COc1ccc(CNCCOC)cc1
InChIInChI=1S/C13H18ClNO2/c1-11(14)10-17-13-5-3-12(4-6-13)9-15-7-8-16-2/h3-6,15H,1,7-10H2,2H3
InChIKeyBNXLHRZTZOHSQO-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.55
Rot. Bonds8

About N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine

N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 55146817) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID55146817
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine
SMILESC=C(Cl)COc1ccc(CNCCOC)cc1
InChIInChI=1S/C13H18ClNO2/c1-11(14)10-17-13-5-3-12(4-6-13)9-15-7-8-16-2/h3-6,15H,1,7-10H2,2H3
InChIKeyBNXLHRZTZOHSQO-UHFFFAOYSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine
CID 79794829
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
CID 106436928
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 55147209
1-[4-(2-chloroprop-2-enoxy)phenyl]-N-methylmethanamine
CID 60880421
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
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-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine (CID 55146817) is N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine is C=C(Cl)COc1ccc(CNCCOC)cc1.
What is the InChIKey of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is BNXLHRZTZOHSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-11(14)10-17-13-5-3-12(4-6-13)9-15-7-8-16-2/h3-6,15H,1,7-10H2,2H3.
What are the key properties of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 255.74 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 55146817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).