1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol

C18H31NO4 — CID 24713571

IUPAC1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1cccc(CN(CC(O)COC(C)C)C(C)C)c1OC
InChIInChI=1S/C18H31NO4/c1-13(2)19(11-16(20)12-23-14(3)4)10-15-8-7-9-17(21-5)18(15)22-6/h7-9,13-14,16,20H,10-12H2,1-6H3
InChIKeyJAOORCKRTXGVIM-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.70
Rot. Bonds10

About 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol

1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 24713571) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID24713571
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1cccc(CN(CC(O)COC(C)C)C(C)C)c1OC
InChIInChI=1S/C18H31NO4/c1-13(2)19(11-16(20)12-23-14(3)4)10-15-8-7-9-17(21-5)18(15)22-6/h7-9,13-14,16,20H,10-12H2,1-6H3
InChIKeyJAOORCKRTXGVIM-UHFFFAOYSA-N
XLogP2.70
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713651
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161532
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 42682374
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161589
2-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-1-phenylethanol
CID 42837199
(2S)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93164988
1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46007813
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46007027

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (CID 24713571) is 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is COc1cccc(CN(CC(O)COC(C)C)C(C)C)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is JAOORCKRTXGVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-13(2)19(11-16(20)12-23-14(3)4)10-15-8-7-9-17(21-5)18(15)22-6/h7-9,13-14,16,20H,10-12H2,1-6H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 24713571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).