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

C18H23Cl3N2O2 — CID 17055884

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
SMILESCCOc1cc(CNC2CC2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C18H21ClN2O2.2ClH/c1-2-22-17-9-13(10-20-15-5-6-15)3-7-16(17)23-12-14-4-8-18(19)21-11-14;;/h3-4,7-9,11,15,20H,2,5-6,10,12H2,1H3;2*1H
InChIKeyOKJHYNRXAUFEOV-UHFFFAOYSA-N
MW405.75 g/mol
LogP4.81
Rot. Bonds8

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

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride (PubChem CID 17055884) has the molecular formula C18H23Cl3N2O2 and a molecular weight of 405.75 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
PubChem CID17055884
Molecular FormulaC18H23Cl3N2O2
Molecular Weight405.75 g/mol
Exact Mass404.08
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
SMILESCCOc1cc(CNC2CC2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C18H21ClN2O2.2ClH/c1-2-22-17-9-13(10-20-15-5-6-15)3-7-16(17)23-12-14-4-8-18(19)21-11-14;;/h3-4,7-9,11,15,20H,2,5-6,10,12H2,1H3;2*1H
InChIKeyOKJHYNRXAUFEOV-UHFFFAOYSA-N
XLogP4.81
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.75
LogP ≤ 54.81
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

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
CID 17055896
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055819
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
CID 17055802
N-[[4-(2,3-dichloroprop-2-enoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 79168172
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-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
CID 17055804
N-[[3-ethoxy-4-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882032
N-[(6-chloro-3-pyridinyl)methyl]cyclopropanamine
CID 53385515
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159086

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride (CID 17055884) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride is CCOc1cc(CNC2CC2)ccc1OCc1ccc(Cl)nc1.Cl.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride?
The InChIKey is OKJHYNRXAUFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2.2ClH/c1-2-22-17-9-13(10-20-15-5-6-15)3-7-16(17)23-12-14-4-8-18(19)21-11-14;;/h3-4,7-9,11,15,20H,2,5-6,10,12H2,1H3;2*1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride has a molecular weight of 405.75 g/mol, XLogP of 4.81, 8 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]cyclopropanamine;dihydrochloride is sourced from PubChem (CID 17055884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).