4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

C13H17N3S — CID 55189964

IUPAC4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESC[C@@H](N)c1ccc(N(C)Cc2cscn2)cc1
InChIInChI=1S/C13H17N3S/c1-10(14)11-3-5-13(6-4-11)16(2)7-12-8-17-9-15-12/h3-6,8-10H,7,14H2,1-2H3/t10-/m1/s1
InChIKeyWDHLYBXMPLNYBU-SNVBAGLBSA-N
MW247.37 g/mol
LogP2.80
Rot. Bonds4

About 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 55189964) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID55189964
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESC[C@@H](N)c1ccc(N(C)Cc2cscn2)cc1
InChIInChI=1S/C13H17N3S/c1-10(14)11-3-5-13(6-4-11)16(2)7-12-8-17-9-15-12/h3-6,8-10H,7,14H2,1-2H3/t10-/m1/s1
InChIKeyWDHLYBXMPLNYBU-SNVBAGLBSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 91268064
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63070347
6-[(1S)-1-aminopropyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridin-3-amine
CID 103937223
(1R)-1-[5-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-pyridinyl]ethanol
CID 83132151
N-methyl-6-[1-(methylamino)ethyl]-N-(1,3-thiazol-4-ylmethyl)pyridin-3-amine
CID 83122521
2-(1-hydroxyethyl)-5-[methyl(1,3-thiazol-4-ylmethyl)amino]phenol
CID 79603673
4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107082286
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 78935356
1-(4-fluorophenyl)-1-N-methyl-1-N-(1,3-thiazol-4-ylmethyl)propane-1,2-diamine
CID 55014968
2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 104500473
2-N-methyl-2-N-(1,3-thiazol-4-ylmethyl)pyrazine-2,5-diamine
CID 80653268
4-[(1R)-1-aminoethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935414

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (CID 55189964) is 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is C[C@@H](N)c1ccc(N(C)Cc2cscn2)cc1.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is WDHLYBXMPLNYBU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10(14)11-3-5-13(6-4-11)16(2)7-12-8-17-9-15-12/h3-6,8-10H,7,14H2,1-2H3/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 247.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 55189964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).