1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol

C17H23NO2S — CID 78800592

IUPAC1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN(C)Cc2sccc2C)cc1
InChIInChI=1S/C17H23NO2S/c1-13-4-6-16(7-5-13)20-12-15(19)10-18(3)11-17-14(2)8-9-21-17/h4-9,15,19H,10-12H2,1-3H3
InChIKeyNXXKQFCOIUXMNO-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.24
Rot. Bonds7

About 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol

1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 78800592) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
PubChem CID78800592
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN(C)Cc2sccc2C)cc1
InChIInChI=1S/C17H23NO2S/c1-13-4-6-16(7-5-13)20-12-15(19)10-18(3)11-17-14(2)8-9-21-17/h4-9,15,19H,10-12H2,1-3H3
InChIKeyNXXKQFCOIUXMNO-UHFFFAOYSA-N
XLogP3.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 41324163
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
N-methyl-1-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 55488970
1-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 111858601
1-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 111512466
1-[(2,4-difluorophenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 134001793
1-(3,5-dimethylphenoxy)-3-[methyl(1,3-thiazol-2-ylmethyl)amino]propan-2-ol
CID 111613532
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 78820773
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
1-(3-methylphenoxy)-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3490148
2-[[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]-N-propan-2-ylacetamide
CID 32530996

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol (CID 78800592) is 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CN(C)Cc2sccc2C)cc1.
What is the InChIKey of 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is NXXKQFCOIUXMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-4-6-16(7-5-13)20-12-15(19)10-18(3)11-17-14(2)8-9-21-17/h4-9,15,19H,10-12H2,1-3H3.
What are the key properties of 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol?
1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 305.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 78800592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).