1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine

C18H18Cl2N2O2 — CID 42815621

IUPAC1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CNCC2CC(c3ccc(Cl)c(Cl)c3)=NO2)c1
InChIInChI=1S/C18H18Cl2N2O2/c1-23-14-4-2-3-12(7-14)10-21-11-15-9-18(22-24-15)13-5-6-16(19)17(20)8-13/h2-8,15,21H,9-11H2,1H3
InChIKeyACVGYUJBFZPMOL-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.28
Rot. Bonds6

About 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine

1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine (PubChem CID 42815621) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine
PubChem CID42815621
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CNCC2CC(c3ccc(Cl)c(Cl)c3)=NO2)c1
InChIInChI=1S/C18H18Cl2N2O2/c1-23-14-4-2-3-12(7-14)10-21-11-15-9-18(22-24-15)13-5-6-16(19)17(20)8-13/h2-8,15,21H,9-11H2,1H3
InChIKeyACVGYUJBFZPMOL-UHFFFAOYSA-N
XLogP4.28
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42795809
N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 97473530
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 42815695
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-methoxyphenyl)methyl]methanamine
CID 62064582
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]butan-2-ol
CID 46014320
N-[(3-methoxyphenyl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95334871
(2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177572
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 98629301
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46014318
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
N-[(3-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine (CID 42815621) is 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine is COc1cccc(CNCC2CC(c3ccc(Cl)c(Cl)c3)=NO2)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine?
The InChIKey is ACVGYUJBFZPMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-23-14-4-2-3-12(7-14)10-21-11-15-9-18(22-24-15)13-5-6-16(19)17(20)8-13/h2-8,15,21H,9-11H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine?
1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine has a molecular weight of 365.26 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 42815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).