N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride

C20H29Cl3N2O — CID 70458276

IUPACN-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride
SMILESCNCc1ccc(CC(C)NCC(OC)c2cccc(Cl)c2)cc1.Cl.Cl
InChIInChI=1S/C20H27ClN2O.2ClH/c1-15(11-16-7-9-17(10-8-16)13-22-2)23-14-20(24-3)18-5-4-6-19(21)12-18;;/h4-10,12,15,20,22-23H,11,13-14H2,1-3H3;2*1H
InChIKeyVBMOPUFVZRFYQV-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.81
Rot. Bonds9

About N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride

N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride (PubChem CID 70458276) has the molecular formula C20H29Cl3N2O and a molecular weight of 419.82 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride
PubChem CID70458276
Molecular FormulaC20H29Cl3N2O
Molecular Weight419.82 g/mol
Exact Mass418.13
IUPAC NameN-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride
SMILESCNCc1ccc(CC(C)NCC(OC)c2cccc(Cl)c2)cc1.Cl.Cl
InChIInChI=1S/C20H27ClN2O.2ClH/c1-15(11-16-7-9-17(10-8-16)13-22-2)23-14-20(24-3)18-5-4-6-19(21)12-18;;/h4-10,12,15,20,22-23H,11,13-14H2,1-3H3;2*1H
InChIKeyVBMOPUFVZRFYQV-UHFFFAOYSA-N
XLogP4.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]propanoate
CID 70479804
2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde
CID 88718978
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
CID 70471616
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
CID 63697757
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
1-(3-ethylphenyl)-2-[1-[4-(methylaminomethyl)phenyl]propan-2-ylamino]ethanol
CID 70559473
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
CID 54032734
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride?
The IUPAC name of N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride (CID 70458276) is N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride.
What is the SMILES notation for N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride?
The canonical SMILES for N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride is CNCc1ccc(CC(C)NCC(OC)c2cccc(Cl)c2)cc1.Cl.Cl.
What is the InChIKey of N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride?
The InChIKey is VBMOPUFVZRFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O.2ClH/c1-15(11-16-7-9-17(10-8-16)13-22-2)23-14-20(24-3)18-5-4-6-19(21)12-18;;/h4-10,12,15,20,22-23H,11,13-14H2,1-3H3;2*1H.
What are the key properties of N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride?
N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride has a molecular weight of 419.82 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride is sourced from PubChem (CID 70458276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).