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

C17H18N2S — CID 104503124

IUPAC4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline
SMILESCc1cccc2sc(CC(C)c3ccc(N)cc3)nc12
InChIInChI=1S/C17H18N2S/c1-11-4-3-5-15-17(11)19-16(20-15)10-12(2)13-6-8-14(18)9-7-13/h3-9,12H,10,18H2,1-2H3
InChIKeyZGDITBWAIPSUTH-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.53
Rot. Bonds3

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

4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline (PubChem CID 104503124) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline
PubChem CID104503124
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline
SMILESCc1cccc2sc(CC(C)c3ccc(N)cc3)nc12
InChIInChI=1S/C17H18N2S/c1-11-4-3-5-15-17(11)19-16(20-15)10-12(2)13-6-8-14(18)9-7-13/h3-9,12H,10,18H2,1-2H3
InChIKeyZGDITBWAIPSUTH-UHFFFAOYSA-N
XLogP4.53
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 103157445
ethane;2-ethyl-4-methyl-1,3-benzothiazole
CID 91212419
4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 104503119
3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106914
2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline
CID 107273677
2-(3-chloropropyl)-4-methyl-1,3-benzothiazole
CID 79147271
N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79146362
2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
CID 79022387
N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
CID 79146631
2,2,2-trifluoro-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79257764
2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79271660
bis(4-methyl-1,3-benzothiazol-2-yl)diazene
CID 154148255

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline (CID 104503124) is 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline is Cc1cccc2sc(CC(C)c3ccc(N)cc3)nc12.
What is the InChIKey of 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The InChIKey is ZGDITBWAIPSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-11-4-3-5-15-17(11)19-16(20-15)10-12(2)13-6-8-14(18)9-7-13/h3-9,12H,10,18H2,1-2H3.
What are the key properties of 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline has a molecular weight of 282.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 104503124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).