4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline

C16H23N3S — CID 104501708

IUPAC4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline
SMILESCCC(NCCC(C)c1ccc(N)cc1)c1nccs1
InChIInChI=1S/C16H23N3S/c1-3-15(16-19-10-11-20-16)18-9-8-12(2)13-4-6-14(17)7-5-13/h4-7,10-12,15,18H,3,8-9,17H2,1-2H3
InChIKeyYRPDKNONDRSSLW-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.96
Rot. Bonds7

About 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline

4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline (PubChem CID 104501708) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline
PubChem CID104501708
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline
SMILESCCC(NCCC(C)c1ccc(N)cc1)c1nccs1
InChIInChI=1S/C16H23N3S/c1-3-15(16-19-10-11-20-16)18-9-8-12(2)13-4-6-14(17)7-5-13/h4-7,10-12,15,18H,3,8-9,17H2,1-2H3
InChIKeyYRPDKNONDRSSLW-UHFFFAOYSA-N
XLogP3.96
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline
CID 155014309
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
4-butan-2-yl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993113
1-[2-[1-(1,3-thiazol-2-yl)propylamino]ethyl]cyclopentan-1-amine
CID 64682277
5-amino-N-methyl-2-[1-(1,3-thiazol-2-yl)propylamino]benzenesulfonamide
CID 103287107
5-N-[1-(1,3-thiazol-2-yl)propyl]-1,2,4-thiadiazole-3,5-diamine
CID 66279886
1-phenyl-N-[2-(1,3-thiazol-2-yl)propyl]propan-1-amine
CID 113429643
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol
CID 155014307
2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine
CID 79892589
2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]prop-2-en-1-amine
CID 79167749
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline?
The IUPAC name of 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline (CID 104501708) is 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline.
What is the SMILES notation for 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline?
The canonical SMILES for 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline is CCC(NCCC(C)c1ccc(N)cc1)c1nccs1.
What is the InChIKey of 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline?
The InChIKey is YRPDKNONDRSSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-15(16-19-10-11-20-16)18-9-8-12(2)13-4-6-14(17)7-5-13/h4-7,10-12,15,18H,3,8-9,17H2,1-2H3.
What are the key properties of 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline?
4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline has a molecular weight of 289.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline is sourced from PubChem (CID 104501708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).