2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine

C17H18N2OS — CID 28656150

IUPAC2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2OS/c1-20-14-8-6-13(7-9-14)12-18-11-10-17-19-15-4-2-3-5-16(15)21-17/h2-9,18H,10-12H2,1H3
InChIKeyKKPMIOCVFXJCQE-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.64
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine

2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine (PubChem CID 28656150) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
PubChem CID28656150
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2OS/c1-20-14-8-6-13(7-9-14)12-18-11-10-17-19-15-4-2-3-5-16(15)21-17/h2-9,18H,10-12H2,1H3
InChIKeyKKPMIOCVFXJCQE-UHFFFAOYSA-N
XLogP3.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
N-[(4-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 60761621
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine (CID 28656150) is 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine is COc1ccc(CNCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is KKPMIOCVFXJCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-20-14-8-6-13(7-9-14)12-18-11-10-17-19-15-4-2-3-5-16(15)21-17/h2-9,18H,10-12H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 298.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 28656150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).