3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline

C13H17N3S — CID 112640978

IUPAC3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline
SMILESCC(c1cccc(N)c1)N(C)Cc1cncs1
InChIInChI=1S/C13H17N3S/c1-10(11-4-3-5-12(14)6-11)16(2)8-13-7-15-9-17-13/h3-7,9-10H,8,14H2,1-2H3
InChIKeyITGUPWKHESKMBJ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.92
Rot. Bonds4

About 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline

3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline (PubChem CID 112640978) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline
PubChem CID112640978
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline
SMILESCC(c1cccc(N)c1)N(C)Cc1cncs1
InChIInChI=1S/C13H17N3S/c1-10(11-4-3-5-12(14)6-11)16(2)8-13-7-15-9-17-13/h3-7,9-10H,8,14H2,1-2H3
InChIKeyITGUPWKHESKMBJ-UHFFFAOYSA-N
XLogP2.92
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2,6-difluorophenyl)methyl-methylamino]ethyl]aniline
CID 114930497
3-[1-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]aniline
CID 61426613
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 115983058
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
3-[1-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethyl]aniline
CID 103003394
3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline
CID 114200282
3-[1-[cyclopentylmethyl(methyl)amino]ethyl]aniline
CID 63632090
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
CID 114484253
5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
CID 171753205
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
CID 114948472
N-[1-(3-aminophenyl)ethyl]-3-bromo-N-methylpyridin-4-amine
CID 113452094

Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline?
The IUPAC name of 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline (CID 112640978) is 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline.
What is the SMILES notation for 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline?
The canonical SMILES for 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline is CC(c1cccc(N)c1)N(C)Cc1cncs1.
What is the InChIKey of 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline?
The InChIKey is ITGUPWKHESKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10(11-4-3-5-12(14)6-11)16(2)8-13-7-15-9-17-13/h3-7,9-10H,8,14H2,1-2H3.
What are the key properties of 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline?
3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline is sourced from PubChem (CID 112640978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).