1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol

C17H25ClN2O3 — CID 42838600

IUPAC1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN(C)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C17H25ClN2O3/c1-12(2)22-11-15(21)9-20(3)10-16-8-17(19-23-16)13-4-6-14(18)7-5-13/h4-7,12,15-16,21H,8-11H2,1-3H3
InChIKeyBIENPECHZMZFKU-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.55
Rot. Bonds8

About 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 42838600) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID42838600
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN(C)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C17H25ClN2O3/c1-12(2)22-11-15(21)9-20(3)10-16-8-17(19-23-16)13-4-6-14(18)7-5-13/h4-7,12,15-16,21H,8-11H2,1-3H3
InChIKeyBIENPECHZMZFKU-UHFFFAOYSA-N
XLogP2.55
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629340
(2R)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629339
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629380
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93177322
(2R)-1-methoxy-3-[methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]propan-2-ol
CID 98629894
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol
CID 98629906
(2S)-1-[ethyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93177453
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 42669706
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 93177694
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 93177696
(2R)-1-[(2-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629489
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol (CID 42838600) is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN(C)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is BIENPECHZMZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-12(2)22-11-15(21)9-20(3)10-16-8-17(19-23-16)13-4-6-14(18)7-5-13/h4-7,12,15-16,21H,8-11H2,1-3H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 340.85 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 42838600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).