N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine

C17H20ClNO2 — CID 107232956

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCNCc1ccc(CCl)cc1
InChIInChI=1S/C17H20ClNO2/c1-20-16-4-2-3-5-17(16)21-11-10-19-13-15-8-6-14(12-18)7-9-15/h2-9,19H,10-13H2,1H3
InChIKeyYJDQEXVXRKXBLU-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.60
Rot. Bonds8

About N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine

N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine (PubChem CID 107232956) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine
PubChem CID107232956
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCNCc1ccc(CCl)cc1
InChIInChI=1S/C17H20ClNO2/c1-20-16-4-2-3-5-17(16)21-11-10-19-13-15-8-6-14(12-18)7-9-15/h2-9,19H,10-13H2,1H3
InChIKeyYJDQEXVXRKXBLU-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-methoxyphenoxy)ethylamino]methyl]benzonitrile
CID 60676906
N-[(3-chlorophenyl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 39398937
2-(2-methoxyphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378414
2-(2-methoxyphenoxy)-N-[(3-phenylphenyl)methyl]ethanamine
CID 57196084
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
2-(2-ethoxyphenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39392014
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropan-1-amine;hydrochloride
CID 117067322
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39362846
2-(2-methoxyphenoxy)-N-methylethanamine;hydrochloride
CID 19749083
2-(2-methoxyphenoxy)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 63172671
N-benzyl-2-(2-bromo-6-methoxyphenoxy)ethanamine
CID 83140186
2-(2-methoxyphenoxy)-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]ethanamine
CID 141088604

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine (CID 107232956) is N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine is COc1ccccc1OCCNCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
The InChIKey is YJDQEXVXRKXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-20-16-4-2-3-5-17(16)21-11-10-19-13-15-8-6-14(12-18)7-9-15/h2-9,19H,10-13H2,1H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine?
N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine has a molecular weight of 305.81 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2-(2-methoxyphenoxy)ethanamine is sourced from PubChem (CID 107232956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).