N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

C21H28Cl4N2O — CID 17215935

IUPACN-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C21H26Cl2N2O.2ClH/c1-2-25-10-6-9-18(25)14-24-13-17-11-19(22)21(20(23)12-17)26-15-16-7-4-3-5-8-16;;/h3-5,7-8,11-12,18,24H,2,6,9-10,13-15H2,1H3;2*1H
InChIKeyMJCMVCCQJLKWLJ-UHFFFAOYSA-N
MW466.28 g/mol
LogP5.99
Rot. Bonds8

About N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (PubChem CID 17215935) has the molecular formula C21H28Cl4N2O and a molecular weight of 466.28 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
PubChem CID17215935
Molecular FormulaC21H28Cl4N2O
Molecular Weight466.28 g/mol
Exact Mass464.10
IUPAC NameN-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C21H26Cl2N2O.2ClH/c1-2-25-10-6-9-18(25)14-24-13-17-11-19(22)21(20(23)12-17)26-15-16-7-4-3-5-8-16;;/h3-5,7-8,11-12,18,24H,2,6,9-10,13-15H2,1H3;2*1H
InChIKeyMJCMVCCQJLKWLJ-UHFFFAOYSA-N
XLogP5.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.28
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537119
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213717
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
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-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215987
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628103
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51986497

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The IUPAC name of N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (CID 17215935) is N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The canonical SMILES for N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is CCN1CCCC1CNCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1.Cl.Cl.
What is the InChIKey of N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The InChIKey is MJCMVCCQJLKWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O.2ClH/c1-2-25-10-6-9-18(25)14-24-13-17-11-19(22)21(20(23)12-17)26-15-16-7-4-3-5-8-16;;/h3-5,7-8,11-12,18,24H,2,6,9-10,13-15H2,1H3;2*1H.
What are the key properties of N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride has a molecular weight of 466.28 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17215935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).