1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol

C21H29NO4 — CID 123599375

IUPAC1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
SMILESCOc1cc(CC(O)N(C)C(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H29NO4/c1-15(11-16-9-7-6-8-10-16)22(2)20(23)14-17-12-18(24-3)21(26-5)19(13-17)25-4/h6-10,12-13,15,20,23H,11,14H2,1-5H3
InChIKeyQIJRLTAZRZZBCK-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.14
Rot. Bonds9

About 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol

1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol (PubChem CID 123599375) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol.

Molecular Properties

Compound Name1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
PubChem CID123599375
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
SMILESCOc1cc(CC(O)N(C)C(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H29NO4/c1-15(11-16-9-7-6-8-10-16)22(2)20(23)14-17-12-18(24-3)21(26-5)19(13-17)25-4/h6-10,12-13,15,20,23H,11,14H2,1-5H3
InChIKeyQIJRLTAZRZZBCK-UHFFFAOYSA-N
XLogP3.14
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol?
The IUPAC name of 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol (CID 123599375) is 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol.
What is the SMILES notation for 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol?
The canonical SMILES for 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol is COc1cc(CC(O)N(C)C(C)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol?
The InChIKey is QIJRLTAZRZZBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15(11-16-9-7-6-8-10-16)22(2)20(23)14-17-12-18(24-3)21(26-5)19(13-17)25-4/h6-10,12-13,15,20,23H,11,14H2,1-5H3.
What are the key properties of 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol?
1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol has a molecular weight of 359.47 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol is sourced from PubChem (CID 123599375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).