2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride

C19H27Cl3N2O3 — CID 17055802

IUPAC2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
SMILESCCOc1cc(CNC(C)(C)CO)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O3.2ClH/c1-4-24-17-9-14(11-22-19(2,3)13-23)5-7-16(17)25-12-15-6-8-18(20)21-10-15;;/h5-10,22-23H,4,11-13H2,1-3H3;2*1H
InChIKeyLJJHWNLCQOUOSK-UHFFFAOYSA-N
MW437.80 g/mol
LogP4.42
Rot. Bonds9

About 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride

2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride (PubChem CID 17055802) has the molecular formula C19H27Cl3N2O3 and a molecular weight of 437.80 g/mol. Its IUPAC name is 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride.

Molecular Properties

Compound Name2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
PubChem CID17055802
Molecular FormulaC19H27Cl3N2O3
Molecular Weight437.80 g/mol
Exact Mass436.11
IUPAC Name2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
SMILESCCOc1cc(CNC(C)(C)CO)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O3.2ClH/c1-4-24-17-9-14(11-22-19(2,3)13-23)5-7-16(17)25-12-15-6-8-18(20)21-10-15;;/h5-10,22-23H,4,11-13H2,1-3H3;2*1H
InChIKeyLJJHWNLCQOUOSK-UHFFFAOYSA-N
XLogP4.42
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
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]cyclooctanamine;dihydrochloride
CID 17055896
2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 2990447
2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 4109207
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-[(3,4-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722949
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;dihydrochloride
CID 17055858
2-[2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]ethanol
CID 29228499

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride?
The IUPAC name of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride (CID 17055802) is 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride.
What is the SMILES notation for 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride?
The canonical SMILES for 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride is CCOc1cc(CNC(C)(C)CO)ccc1OCc1ccc(Cl)nc1.Cl.Cl.
What is the InChIKey of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride?
The InChIKey is LJJHWNLCQOUOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3.2ClH/c1-4-24-17-9-14(11-22-19(2,3)13-23)5-7-16(17)25-12-15-6-8-18(20)21-10-15;;/h5-10,22-23H,4,11-13H2,1-3H3;2*1H.
What are the key properties of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride?
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride has a molecular weight of 437.80 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride is sourced from PubChem (CID 17055802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).