1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol

C20H27NO4 — CID 102417589

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(CCNCC(O)COCc2ccccc2)cc1OC
InChIInChI=1S/C20H27NO4/c1-23-19-9-8-16(12-20(19)24-2)10-11-21-13-18(22)15-25-14-17-6-4-3-5-7-17/h3-9,12,18,21-22H,10-11,13-15H2,1-2H3
InChIKeyYADCBUUITBECGK-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.41
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 102417589) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
PubChem CID102417589
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(CCNCC(O)COCc2ccccc2)cc1OC
InChIInChI=1S/C20H27NO4/c1-23-19-9-8-16(12-20(19)24-2)10-11-21-13-18(22)15-25-14-17-6-4-3-5-7-17/h3-9,12,18,21-22H,10-11,13-15H2,1-2H3
InChIKeyYADCBUUITBECGK-UHFFFAOYSA-N
XLogP2.41
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 2082356
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-phenylmethoxy-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473661
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471099
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
(2R)-1-(2-chloroethylamino)-3-phenylmethoxypropan-2-ol
CID 171477760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol (CID 102417589) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol is COc1ccc(CCNCC(O)COCc2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is YADCBUUITBECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-23-19-9-8-16(12-20(19)24-2)10-11-21-13-18(22)15-25-14-17-6-4-3-5-7-17/h3-9,12,18,21-22H,10-11,13-15H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 345.44 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 102417589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).