1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride

C17H23Cl3N2O3 — CID 17055939

IUPAC1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
SMILESCOc1cc(CNCC(C)O)cc(Cl)c1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C17H21ClN2O3.2ClH/c1-12(21)8-20-10-14-6-15(18)17(16(7-14)22-2)23-11-13-4-3-5-19-9-13;;/h3-7,9,12,20-21H,8,10-11H2,1-2H3;2*1H
InChIKeyIHYIHAVOHWQYQN-UHFFFAOYSA-N
MW409.74 g/mol
LogP3.64
Rot. Bonds8

About 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride

1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride (PubChem CID 17055939) has the molecular formula C17H23Cl3N2O3 and a molecular weight of 409.74 g/mol. Its IUPAC name is 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
PubChem CID17055939
Molecular FormulaC17H23Cl3N2O3
Molecular Weight409.74 g/mol
Exact Mass408.08
IUPAC Name1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
SMILESCOc1cc(CNCC(C)O)cc(Cl)c1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C17H21ClN2O3.2ClH/c1-12(21)8-20-10-14-6-15(18)17(16(7-14)22-2)23-11-13-4-3-5-19-9-13;;/h3-7,9,12,20-21H,8,10-11H2,1-2H3;2*1H
InChIKeyIHYIHAVOHWQYQN-UHFFFAOYSA-N
XLogP3.64
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride with MolForge

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Related Compounds

1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
CID 17055928
1-[2-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 4724516
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 6473186
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 6501945
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclohexanamine
CID 17055912

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride (CID 17055939) is 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride is COc1cc(CNCC(C)O)cc(Cl)c1OCc1cccnc1.Cl.Cl.
What is the InChIKey of 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride?
The InChIKey is IHYIHAVOHWQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3.2ClH/c1-12(21)8-20-10-14-6-15(18)17(16(7-14)22-2)23-11-13-4-3-5-19-9-13;;/h3-7,9,12,20-21H,8,10-11H2,1-2H3;2*1H.
What are the key properties of 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride?
1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride has a molecular weight of 409.74 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride is sourced from PubChem (CID 17055939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).