N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride

C19H27Cl3N2O2 — CID 17055788

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
SMILESCCOc1cc(CNC(C)(C)C)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O2.2ClH/c1-5-23-17-10-14(12-22-19(2,3)4)6-8-16(17)24-13-15-7-9-18(20)21-11-15;;/h6-11,22H,5,12-13H2,1-4H3;2*1H
InChIKeyCXQOAKMYPIXOCS-UHFFFAOYSA-N
MW421.80 g/mol
LogP5.44
Rot. Bonds7

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride (PubChem CID 17055788) has the molecular formula C19H27Cl3N2O2 and a molecular weight of 421.80 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
PubChem CID17055788
Molecular FormulaC19H27Cl3N2O2
Molecular Weight421.80 g/mol
Exact Mass420.11
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
SMILESCCOc1cc(CNC(C)(C)C)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O2.2ClH/c1-5-23-17-10-14(12-22-19(2,3)4)6-8-16(17)24-13-15-7-9-18(20)21-11-15;;/h6-11,22H,5,12-13H2,1-4H3;2*1H
InChIKeyCXQOAKMYPIXOCS-UHFFFAOYSA-N
XLogP5.44
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
CID 17055802
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
CID 17055884
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
CID 17055804
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
CID 17055896
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;dihydrochloride
CID 17055858
N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 76983242
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17055851

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride (CID 17055788) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride is CCOc1cc(CNC(C)(C)C)ccc1OCc1ccc(Cl)nc1.Cl.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride?
The InChIKey is CXQOAKMYPIXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2.2ClH/c1-5-23-17-10-14(12-22-19(2,3)4)6-8-16(17)24-13-15-7-9-18(20)21-11-15;;/h6-11,22H,5,12-13H2,1-4H3;2*1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride has a molecular weight of 421.80 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride is sourced from PubChem (CID 17055788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).