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

C22H31NO4 — CID 42682374

IUPAC1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cccc(CN(CC(O)COCc2ccccc2)C(C)C)c1OC
InChIInChI=1S/C22H31NO4/c1-17(2)23(13-19-11-8-12-21(25-3)22(19)26-4)14-20(24)16-27-15-18-9-6-5-7-10-18/h5-12,17,20,24H,13-16H2,1-4H3
InChIKeyXLWDDXNOCGUKNO-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.49
Rot. Bonds11

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

1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 42682374) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
PubChem CID42682374
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cccc(CN(CC(O)COCc2ccccc2)C(C)C)c1OC
InChIInChI=1S/C22H31NO4/c1-17(2)23(13-19-11-8-12-21(25-3)22(19)26-4)14-20(24)16-27-15-18-9-6-5-7-10-18/h5-12,17,20,24H,13-16H2,1-4H3
InChIKeyXLWDDXNOCGUKNO-UHFFFAOYSA-N
XLogP3.49
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 24713571
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46007981
2-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-1-phenylethanol
CID 42837199
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164620
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007827
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007829
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol (CID 42682374) is 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol is COc1cccc(CN(CC(O)COCc2ccccc2)C(C)C)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is XLWDDXNOCGUKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-17(2)23(13-19-11-8-12-21(25-3)22(19)26-4)14-20(24)16-27-15-18-9-6-5-7-10-18/h5-12,17,20,24H,13-16H2,1-4H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 373.49 g/mol, XLogP of 3.49, 11 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-phenylmethoxypropan-2-ol is sourced from PubChem (CID 42682374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).