N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine

C20H25ClN2O3 — CID 17055819

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C20H25ClN2O3/c1-2-24-19-10-15(11-22-13-17-4-3-9-25-17)5-7-18(19)26-14-16-6-8-20(21)23-12-16/h5-8,10,12,17,22H,2-4,9,11,13-14H2,1H3
InChIKeyFIIRJOFOLBTDJP-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.98
Rot. Bonds9

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 17055819) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID17055819
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C20H25ClN2O3/c1-2-24-19-10-15(11-22-13-17-4-3-9-25-17)5-7-18(19)26-14-16-6-8-20(21)23-12-16/h5-8,10,12,17,22H,2-4,9,11,13-14H2,1H3
InChIKeyFIIRJOFOLBTDJP-UHFFFAOYSA-N
XLogP3.98
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7579610
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51992842
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992922
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
CID 17055896
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
CID 17055884
N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine
CID 115683652
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055447
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
N-tert-butyl-2-[2-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17290299

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 17055819) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is CCOc1cc(CNCC2CCCO2)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is FIIRJOFOLBTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-2-24-19-10-15(11-22-13-17-4-3-9-25-17)5-7-18(19)26-14-16-6-8-20(21)23-12-16/h5-8,10,12,17,22H,2-4,9,11,13-14H2,1H3.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 376.88 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 17055819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).