N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine

C16H20N2S — CID 62921628

IUPACN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C16H20N2S/c1-11(2)9-17-10-15-18-16-13-6-4-3-5-12(13)7-8-14(16)19-15/h3-6,11,17H,7-10H2,1-2H3
InChIKeyWJFCQFUPMFLNNL-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.65
Rot. Bonds4

About N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine (PubChem CID 62921628) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine
PubChem CID62921628
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C16H20N2S/c1-11(2)9-17-10-15-18-16-13-6-4-3-5-12(13)7-8-14(16)19-15/h3-6,11,17H,7-10H2,1-2H3
InChIKeyWJFCQFUPMFLNNL-UHFFFAOYSA-N
XLogP3.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 62921983
2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine
CID 113421285
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 74077421
N-[(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 79863793
1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 75369185
1-(4H-indeno[1,2-d][1,3]thiazol-2-yl)propan-2-amine
CID 62652857
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 39177725
N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16833532
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 8670021
2-methyl-N-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]propan-1-amine
CID 55156826
N-[(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-2-methylpropan-1-amine
CID 62923045

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine?
The IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine (CID 62921628) is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine is CC(C)CNCc1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine?
The InChIKey is WJFCQFUPMFLNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-11(2)9-17-10-15-18-16-13-6-4-3-5-12(13)7-8-14(16)19-15/h3-6,11,17H,7-10H2,1-2H3.
What are the key properties of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine?
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine has a molecular weight of 272.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 62921628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).