1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

C19H27NO3S — CID 24713399

IUPAC1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOCCCN(Cc1cccs1)CC(O)COc1ccccc1C
InChIInChI=1S/C19H27NO3S/c1-16-7-3-4-9-19(16)23-15-17(21)13-20(10-6-11-22-2)14-18-8-5-12-24-18/h3-5,7-9,12,17,21H,6,10-11,13-15H2,1-2H3
InChIKeyBXTYLSAJIWIXON-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.33
Rot. Bonds11

About 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 24713399) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID24713399
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOCCCN(Cc1cccs1)CC(O)COc1ccccc1C
InChIInChI=1S/C19H27NO3S/c1-16-7-3-4-9-19(16)23-15-17(21)13-20(10-6-11-22-2)14-18-8-5-12-24-18/h3-5,7-9,12,17,21H,6,10-11,13-15H2,1-2H3
InChIKeyBXTYLSAJIWIXON-UHFFFAOYSA-N
XLogP3.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164463
1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007797
(2R)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161338
(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161343
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 42682221
1-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 46006985
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]hex-5-en-2-ol
CID 24713400
3-[2-methoxyethyl(thiophen-2-ylmethyl)amino]propane-1,2-diol
CID 46995993
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 24713399) is 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is COCCCN(Cc1cccs1)CC(O)COc1ccccc1C.
What is the InChIKey of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is BXTYLSAJIWIXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-16-7-3-4-9-19(16)23-15-17(21)13-20(10-6-11-22-2)14-18-8-5-12-24-18/h3-5,7-9,12,17,21H,6,10-11,13-15H2,1-2H3.
What are the key properties of 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 349.50 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 24713399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).