N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

C23H33Cl3N2O2 — CID 17215987

IUPACN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCOc1cccc(CNCC2CCCN2CC)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C23H31ClN2O2.2ClH/c1-3-26-14-6-8-21(26)16-25-15-19-7-5-9-22(27-4-2)23(19)28-17-18-10-12-20(24)13-11-18;;/h5,7,9-13,21,25H,3-4,6,8,14-17H2,1-2H3;2*1H
InChIKeyBXMATBLJOVAPOA-UHFFFAOYSA-N
MW475.89 g/mol
LogP5.74
Rot. Bonds10

About N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (PubChem CID 17215987) has the molecular formula C23H33Cl3N2O2 and a molecular weight of 475.89 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
PubChem CID17215987
Molecular FormulaC23H33Cl3N2O2
Molecular Weight475.89 g/mol
Exact Mass474.16
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCOc1cccc(CNCC2CCCN2CC)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C23H31ClN2O2.2ClH/c1-3-26-14-6-8-21(26)16-25-15-19-7-5-9-22(27-4-2)23(19)28-17-18-10-12-20(24)13-11-18;;/h5,7,9-13,21,25H,3-4,6,8,14-17H2,1-2H3;2*1H
InChIKeyBXMATBLJOVAPOA-UHFFFAOYSA-N
XLogP5.74
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213717
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628251
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;dihydrochloride
CID 172886980
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17206149
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208783
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215935

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (CID 17215987) is N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is CCOc1cccc(CNCC2CCCN2CC)c1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The InChIKey is BXMATBLJOVAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2.2ClH/c1-3-26-14-6-8-21(26)16-25-15-19-7-5-9-22(27-4-2)23(19)28-17-18-10-12-20(24)13-11-18;;/h5,7,9-13,21,25H,3-4,6,8,14-17H2,1-2H3;2*1H.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride has a molecular weight of 475.89 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17215987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).