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

C21H29Cl3N2O — CID 17213717

IUPACN-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C21H27ClN2O.2ClH/c1-2-24-13-5-7-20(24)15-23-14-18-6-3-4-8-21(18)25-16-17-9-11-19(22)12-10-17;;/h3-4,6,8-12,20,23H,2,5,7,13-16H2,1H3;2*1H
InChIKeyIQTZFGNOUPBMBJ-UHFFFAOYSA-N
MW431.84 g/mol
LogP5.34
Rot. Bonds8

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

N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (PubChem CID 17213717) has the molecular formula C21H29Cl3N2O and a molecular weight of 431.84 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
PubChem CID17213717
Molecular FormulaC21H29Cl3N2O
Molecular Weight431.84 g/mol
Exact Mass430.13
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C21H27ClN2O.2ClH/c1-2-24-13-5-7-20(24)15-23-14-18-6-3-4-8-21(18)25-16-17-9-11-19(22)12-10-17;;/h3-4,6,8-12,20,23H,2,5,7,13-16H2,1H3;2*1H
InChIKeyIQTZFGNOUPBMBJ-UHFFFAOYSA-N
XLogP5.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.84
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215987
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213720
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627884
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride
CID 17213769
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
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-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
1-(1-ethylpyrrolidin-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 43180690
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28618409

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (CID 17213717) is N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is CCN1CCCC1CNCc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The InChIKey is IQTZFGNOUPBMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O.2ClH/c1-2-24-13-5-7-20(24)15-23-14-18-6-3-4-8-21(18)25-16-17-9-11-19(22)12-10-17;;/h3-4,6,8-12,20,23H,2,5,7,13-16H2,1H3;2*1H.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride has a molecular weight of 431.84 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17213717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).