4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline

C13H17N3S — CID 114132033

IUPAC4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
SMILESCC(C)(NCc1ccc(N)cc1)c1nccs1
InChIInChI=1S/C13H17N3S/c1-13(2,12-15-7-8-17-12)16-9-10-3-5-11(14)6-4-10/h3-8,16H,9,14H2,1-2H3
InChIKeyLJQRRGMXBIWRIX-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.75
Rot. Bonds4

About 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline

4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline (PubChem CID 114132033) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
PubChem CID114132033
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
SMILESCC(C)(NCc1ccc(N)cc1)c1nccs1
InChIInChI=1S/C13H17N3S/c1-13(2,12-15-7-8-17-12)16-9-10-3-5-11(14)6-4-10/h3-8,16H,9,14H2,1-2H3
InChIKeyLJQRRGMXBIWRIX-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113237093
N-[(5-fluoro-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113471750
N-[(5-bromo-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103714587
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 115630853
N-[(2-ethylpyrazol-3-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845069
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
CID 103953465
N-[(5-methyl-2-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113258267
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 115654089
N-[(4-methyl-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103828799
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103714669
5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 103729235
N-[(5-chloro-2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845068

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline?
The IUPAC name of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline (CID 114132033) is 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline?
The canonical SMILES for 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline is CC(C)(NCc1ccc(N)cc1)c1nccs1.
What is the InChIKey of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline?
The InChIKey is LJQRRGMXBIWRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,12-15-7-8-17-12)16-9-10-3-5-11(14)6-4-10/h3-8,16H,9,14H2,1-2H3.
What are the key properties of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline?
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 114132033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).