N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

C21H26Cl2N2O — CID 51627904

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H26Cl2N2O/c1-2-25-11-3-4-19(25)14-24-13-16-5-9-20(10-6-16)26-15-17-7-8-18(22)12-21(17)23/h5-10,12,19,24H,2-4,11,13-15H2,1H3/t19-/m1/s1
InChIKeyJROHDDGXKLVYMO-LJQANCHMSA-N
MW393.36 g/mol
LogP5.15
Rot. Bonds8

About N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51627904) has the molecular formula C21H26Cl2N2O and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51627904
Molecular FormulaC21H26Cl2N2O
Molecular Weight393.36 g/mol
Exact Mass392.14
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H26Cl2N2O/c1-2-25-11-3-4-19(25)14-24-13-16-5-9-20(10-6-16)26-15-17-7-8-18(22)12-21(17)23/h5-10,12,19,24H,2-4,11,13-15H2,1H3/t19-/m1/s1
InChIKeyJROHDDGXKLVYMO-LJQANCHMSA-N
XLogP5.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538173
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986945
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-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 43221033
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628113

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (CID 51627904) is N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is JROHDDGXKLVYMO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26Cl2N2O/c1-2-25-11-3-4-19(25)14-24-13-16-5-9-20(10-6-16)26-15-17-7-8-18(22)12-21(17)23/h5-10,12,19,24H,2-4,11,13-15H2,1H3/t19-/m1/s1.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 393.36 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51627904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).