3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline

C17H19N3S — CID 104631257

IUPAC3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
SMILESCCN(Cc1cccc(N)c1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H19N3S/c1-2-20(11-13-6-5-7-14(18)10-13)12-17-19-15-8-3-4-9-16(15)21-17/h3-10H,2,11-12,18H2,1H3
InChIKeyPWCOXTUMJQHQSL-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.90
Rot. Bonds5

About 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline

3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline (PubChem CID 104631257) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
PubChem CID104631257
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
SMILESCCN(Cc1cccc(N)c1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H19N3S/c1-2-20(11-13-6-5-7-14(18)10-13)12-17-19-15-8-3-4-9-16(15)21-17/h3-10H,2,11-12,18H2,1H3
InChIKeyPWCOXTUMJQHQSL-UHFFFAOYSA-N
XLogP3.90
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
3-[[ethyl-[(1-methylpyrazol-3-yl)methyl]amino]methyl]aniline
CID 82866522
N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine
CID 39106454
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 115776980
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
3-[[ethyl(4-methylpentyl)amino]methyl]aniline
CID 83157449
3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
CID 104632556
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline?
The IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline (CID 104631257) is 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline.
What is the SMILES notation for 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline?
The canonical SMILES for 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline is CCN(Cc1cccc(N)c1)Cc1nc2ccccc2s1.
What is the InChIKey of 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline?
The InChIKey is PWCOXTUMJQHQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-20(11-13-6-5-7-14(18)10-13)12-17-19-15-8-3-4-9-16(15)21-17/h3-10H,2,11-12,18H2,1H3.
What are the key properties of 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline?
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline has a molecular weight of 297.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline is sourced from PubChem (CID 104631257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).