1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride

C20H28ClNO4 — CID 3059176

IUPAC1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
SMILESCOc1ccc(CC(C)NCC(O)COc2ccccc2)cc1OC.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-15(11-16-9-10-19(23-2)20(12-16)24-3)21-13-17(22)14-25-18-7-5-4-6-8-18;/h4-10,12,15,17,21-22H,11,13-14H2,1-3H3;1H
InChIKeyCZMMCESQOUFSBR-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.09
Rot. Bonds10

About 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride

1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride (PubChem CID 3059176) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
PubChem CID3059176
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
SMILESCOc1ccc(CC(C)NCC(O)COc2ccccc2)cc1OC.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-15(11-16-9-10-19(23-2)20(12-16)24-3)21-13-17(22)14-25-18-7-5-4-6-8-18;/h4-10,12,15,17,21-22H,11,13-14H2,1-3H3;1H
InChIKeyCZMMCESQOUFSBR-UHFFFAOYSA-N
XLogP3.09
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 22863117
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 115896106
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride (CID 3059176) is 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride is COc1ccc(CC(C)NCC(O)COc2ccccc2)cc1OC.Cl.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride?
The InChIKey is CZMMCESQOUFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4.ClH/c1-15(11-16-9-10-19(23-2)20(12-16)24-3)21-13-17(22)14-25-18-7-5-4-6-8-18;/h4-10,12,15,17,21-22H,11,13-14H2,1-3H3;1H.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride?
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride is sourced from PubChem (CID 3059176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).