N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine

C16H16N2S — CID 28665156

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
SMILESc1ccc(CCNCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2S/c1-2-6-13(7-3-1)10-11-17-12-16-18-14-8-4-5-9-15(14)19-16/h1-9,17H,10-12H2
InChIKeyWXHUQODAXADTQG-UHFFFAOYSA-N
MW268.39 g/mol
LogP3.63
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine

N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine (PubChem CID 28665156) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
PubChem CID28665156
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
SMILESc1ccc(CCNCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2S/c1-2-6-13(7-3-1)10-11-17-12-16-18-14-8-4-5-9-15(14)19-16/h1-9,17H,10-12H2
InChIKeyWXHUQODAXADTQG-UHFFFAOYSA-N
XLogP3.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 9283961
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine (CID 28665156) is N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine is c1ccc(CCNCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine?
The InChIKey is WXHUQODAXADTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-2-6-13(7-3-1)10-11-17-12-16-18-14-8-4-5-9-15(14)19-16/h1-9,17H,10-12H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine?
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine has a molecular weight of 268.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine is sourced from PubChem (CID 28665156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).