1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol

C23H30ClNO3 — CID 42682313

IUPAC1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
SMILESCc1ccc(CN(CC(O)COc2ccc(Cl)cc2)CC2CCCO2)c(C)c1
InChIInChI=1S/C23H30ClNO3/c1-17-5-6-19(18(2)12-17)13-25(15-23-4-3-11-27-23)14-21(26)16-28-22-9-7-20(24)8-10-22/h5-10,12,21,23,26H,3-4,11,13-16H2,1-2H3
InChIKeyKMJNBVKULZSWQF-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.38
Rot. Bonds9

About 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol

1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol (PubChem CID 42682313) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
PubChem CID42682313
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
SMILESCc1ccc(CN(CC(O)COc2ccc(Cl)cc2)CC2CCCO2)c(C)c1
InChIInChI=1S/C23H30ClNO3/c1-17-5-6-19(18(2)12-17)13-25(15-23-4-3-11-27-23)14-21(26)16-28-22-9-7-20(24)8-10-22/h5-10,12,21,23,26H,3-4,11,13-16H2,1-2H3
InChIKeyKMJNBVKULZSWQF-UHFFFAOYSA-N
XLogP4.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-chlorophenoxy)-3-[(5-methylfuran-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98628192
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129426977
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93099028
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
1-[methyl(oxan-2-ylmethyl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 110902606
1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18267024
(2S)-1-[(5-methylfuran-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129419545
(2R)-1-[(5-methylfuran-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161955

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol (CID 42682313) is 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol is Cc1ccc(CN(CC(O)COc2ccc(Cl)cc2)CC2CCCO2)c(C)c1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
The InChIKey is KMJNBVKULZSWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-17-5-6-19(18(2)12-17)13-25(15-23-4-3-11-27-23)14-21(26)16-28-22-9-7-20(24)8-10-22/h5-10,12,21,23,26H,3-4,11,13-16H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol?
1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol has a molecular weight of 403.95 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 42682313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).