N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

C20H20Cl3NO2 — CID 17332138

IUPACN-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1.Cl
InChIInChI=1S/C20H19Cl2NO2.ClH/c1-24-18-4-2-14(3-5-18)8-9-23-13-19-6-7-20(25-19)15-10-16(21)12-17(22)11-15;/h2-7,10-12,23H,8-9,13H2,1H3;1H
InChIKeyYITHTRRCWJYRBR-UHFFFAOYSA-N
MW412.74 g/mol
LogP6.02
Rot. Bonds7

About N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17332138) has the molecular formula C20H20Cl3NO2 and a molecular weight of 412.74 g/mol. Its IUPAC name is N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17332138
Molecular FormulaC20H20Cl3NO2
Molecular Weight412.74 g/mol
Exact Mass411.06
IUPAC NameN-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1.Cl
InChIInChI=1S/C20H19Cl2NO2.ClH/c1-24-18-4-2-14(3-5-18)8-9-23-13-19-6-7-20(25-19)15-10-16(21)12-17(22)11-15;/h2-7,10-12,23H,8-9,13H2,1H3;1H
InChIKeyYITHTRRCWJYRBR-UHFFFAOYSA-N
XLogP6.02
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17057150
2-(4-methoxyphenyl)-N-[(5-phenylfuran-2-yl)methyl]ethanamine;hydrochloride
CID 17331908
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17333127
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-phenylethanamine;hydrochloride
CID 17332170
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-phenylethanamine
CID 4725324
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208659
1-[[5-(3,5-dichlorophenyl)furan-2-yl]methylamino]propan-2-ol
CID 4723653
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332139
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
N-(1-benzofuran-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 29276863

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17332138) is N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1.Cl.
What is the InChIKey of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is YITHTRRCWJYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2.ClH/c1-24-18-4-2-14(3-5-18)8-9-23-13-19-6-7-20(25-19)15-10-16(21)12-17(22)11-15;/h2-7,10-12,23H,8-9,13H2,1H3;1H.
What are the key properties of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 412.74 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17332138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).