2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol

C16H21NOS — CID 63324725

IUPAC2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C16H21NOS/c1-10-5-6-16(18)14(7-10)9-17-12(3)15-8-11(2)19-13(15)4/h5-8,12,17-18H,9H2,1-4H3
InChIKeyMBVPURRLOGHVFE-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.23
Rot. Bonds4

About 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol (PubChem CID 63324725) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
PubChem CID63324725
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C16H21NOS/c1-10-5-6-16(18)14(7-10)9-17-12(3)15-8-11(2)19-13(15)4/h5-8,12,17-18H,9H2,1-4H3
InChIKeyMBVPURRLOGHVFE-UHFFFAOYSA-N
XLogP4.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388
N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 106862491
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 43432460
4-methyl-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 63327011
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]aniline
CID 66418816
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81360761
2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-4-methylphenol
CID 95379080
2-[[1-(3-hydroxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324815
2-[[1-(4-ethylphenyl)ethylamino]methyl]-4-methylphenol
CID 63327164
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-methylphenol
CID 55205892

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol (CID 63324725) is 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol is Cc1ccc(O)c(CNC(C)c2cc(C)sc2C)c1.
What is the InChIKey of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol?
The InChIKey is MBVPURRLOGHVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-10-5-6-16(18)14(7-10)9-17-12(3)15-8-11(2)19-13(15)4/h5-8,12,17-18H,9H2,1-4H3.
What are the key properties of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol?
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol has a molecular weight of 275.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol is sourced from PubChem (CID 63324725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).