N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride

C22H22Cl2FNO2 — CID 17289780

IUPACN-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccccc2Cl)ccc1OCc1ccccc1F.Cl
InChIInChI=1S/C22H21ClFNO2.ClH/c1-26-22-12-16(13-25-14-17-6-2-4-8-19(17)23)10-11-21(22)27-15-18-7-3-5-9-20(18)24;/h2-12,25H,13-15H2,1H3;1H
InChIKeyLMYOBRYMLKMWCF-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.78
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride

N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride (PubChem CID 17289780) has the molecular formula C22H22Cl2FNO2 and a molecular weight of 422.33 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
PubChem CID17289780
Molecular FormulaC22H22Cl2FNO2
Molecular Weight422.33 g/mol
Exact Mass421.10
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccccc2Cl)ccc1OCc1ccccc1F.Cl
InChIInChI=1S/C22H21ClFNO2.ClH/c1-26-22-12-16(13-25-14-17-6-2-4-8-19(17)23)10-11-21(22)27-15-18-7-3-5-9-20(18)24;/h2-12,25H,13-15H2,1H3;1H
InChIKeyLMYOBRYMLKMWCF-UHFFFAOYSA-N
XLogP5.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030
1-(4-fluorophenyl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17292737
1-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17293750
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292583
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720357
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4719683
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162172
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 17289276
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17294158

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride (CID 17289780) is N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride is COc1cc(CNCc2ccccc2Cl)ccc1OCc1ccccc1F.Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride?
The InChIKey is LMYOBRYMLKMWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2.ClH/c1-26-22-12-16(13-25-14-17-6-2-4-8-19(17)23)10-11-21(22)27-15-18-7-3-5-9-20(18)24;/h2-12,25H,13-15H2,1H3;1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride?
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride has a molecular weight of 422.33 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride is sourced from PubChem (CID 17289780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).