2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine

C16H20N2S — CID 115419351

IUPAC2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine
SMILESCCC(C)(N)c1nc2c(s1)CC(C)c1ccccc1-2
InChIInChI=1S/C16H20N2S/c1-4-16(3,17)15-18-14-12-8-6-5-7-11(12)10(2)9-13(14)19-15/h5-8,10H,4,9,17H2,1-3H3
InChIKeyFKAXDPZVNXVAEO-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.05
Rot. Bonds2

About 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine

2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine (PubChem CID 115419351) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine
PubChem CID115419351
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine
SMILESCCC(C)(N)c1nc2c(s1)CC(C)c1ccccc1-2
InChIInChI=1S/C16H20N2S/c1-4-16(3,17)15-18-14-12-8-6-5-7-11(12)10(2)9-13(14)19-15/h5-8,10H,4,9,17H2,1-3H3
InChIKeyFKAXDPZVNXVAEO-UHFFFAOYSA-N
XLogP4.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419355
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline
CID 115419375
2-methyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419349
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid
CID 112741818
5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419371
5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419359
6-methyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinazoline
CID 102255496
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)butan-2-amine
CID 61337854
13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 178014412
ethyl 2,6-dimethyl-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 115917517
3-chloro-6-methyl-5,6-dihydrobenzo[h]cinnoline
CID 115419533
2,4-dichloro-6-methyl-5,6-dihydrobenzo[h]quinazoline
CID 115420771

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine?
The IUPAC name of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine (CID 115419351) is 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine.
What is the SMILES notation for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine?
The canonical SMILES for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine is CCC(C)(N)c1nc2c(s1)CC(C)c1ccccc1-2.
What is the InChIKey of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine?
The InChIKey is FKAXDPZVNXVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-4-16(3,17)15-18-14-12-8-6-5-7-11(12)10(2)9-13(14)19-15/h5-8,10H,4,9,17H2,1-3H3.
What are the key properties of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine?
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine has a molecular weight of 272.42 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine is sourced from PubChem (CID 115419351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).