N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

C23H33Cl3N2O2 — CID 17215911

IUPACN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C23H31ClN2O2.2ClH/c1-4-26-11-5-6-20(26)15-25-14-19-12-21(24)23(22(13-19)27-3)28-16-18-9-7-17(2)8-10-18;;/h7-10,12-13,20,25H,4-6,11,14-16H2,1-3H3;2*1H
InChIKeyJSCLIPLMIGAPCS-UHFFFAOYSA-N
MW475.89 g/mol
LogP5.65
Rot. Bonds9

About N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (PubChem CID 17215911) has the molecular formula C23H33Cl3N2O2 and a molecular weight of 475.89 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
PubChem CID17215911
Molecular FormulaC23H33Cl3N2O2
Molecular Weight475.89 g/mol
Exact Mass474.16
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C23H31ClN2O2.2ClH/c1-4-26-11-5-6-20(26)15-25-14-19-12-21(24)23(22(13-19)27-3)28-16-18-9-7-17(2)8-10-18;;/h7-10,12-13,20,25H,4-6,11,14-16H2,1-3H3;2*1H
InChIKeyJSCLIPLMIGAPCS-UHFFFAOYSA-N
XLogP5.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215935
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986261
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
CID 51627856
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (CID 17215911) is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is CCN1CCCC1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1.Cl.Cl.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The InChIKey is JSCLIPLMIGAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2.2ClH/c1-4-26-11-5-6-20(26)15-25-14-19-12-21(24)23(22(13-19)27-3)28-16-18-9-7-17(2)8-10-18;;/h7-10,12-13,20,25H,4-6,11,14-16H2,1-3H3;2*1H.
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride has a molecular weight of 475.89 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17215911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).