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

C17H20ClNO — CID 107232979

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc(CCl)cc2)cc1
InChIInChI=1S/C17H20ClNO/c1-20-17-8-6-14(7-9-17)10-11-19-13-16-4-2-15(12-18)3-5-16/h2-9,19H,10-13H2,1H3
InChIKeyFOGFHIYUMKBANU-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.77
Rot. Bonds7

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

N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 107232979) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID107232979
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc(CCl)cc2)cc1
InChIInChI=1S/C17H20ClNO/c1-20-17-8-6-14(7-9-17)10-11-19-13-16-4-2-15(12-18)3-5-16/h2-9,19H,10-13H2,1H3
InChIKeyFOGFHIYUMKBANU-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 16753278
N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline
CID 4719727
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
2-(4-methoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758750
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770
N-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrobromide
CID 75531511
N-[2-(2-chloroethoxy)ethyl]-2-(4-methoxyphenyl)ethanamine
CID 65446138
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022424

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine (CID 107232979) is N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCc2ccc(CCl)cc2)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is FOGFHIYUMKBANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-20-17-8-6-14(7-9-17)10-11-19-13-16-4-2-15(12-18)3-5-16/h2-9,19H,10-13H2,1H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 289.81 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 107232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).