3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine

C17H24N2S — CID 83961919

IUPAC3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
SMILESc1ccc2sc(CCCNCC3CCCCC3)nc2c1
InChIInChI=1S/C17H24N2S/c1-2-7-14(8-3-1)13-18-12-6-11-17-19-15-9-4-5-10-16(15)20-17/h4-5,9-10,14,18H,1-3,6-8,11-13H2
InChIKeyDQXYWYJEOAGXDE-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.40
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine

3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine (PubChem CID 83961919) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
PubChem CID83961919
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
SMILESc1ccc2sc(CCCNCC3CCCCC3)nc2c1
InChIInChI=1S/C17H24N2S/c1-2-7-14(8-3-1)13-18-12-6-11-17-19-15-9-4-5-10-16(15)20-17/h4-5,9-10,14,18H,1-3,6-8,11-13H2
InChIKeyDQXYWYJEOAGXDE-UHFFFAOYSA-N
XLogP4.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.40
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

2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-oxan-2-yl]methoxy]acetamide
CID 124758955
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
CID 83961889
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine (CID 83961919) is 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine is c1ccc2sc(CCCNCC3CCCCC3)nc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine?
The InChIKey is DQXYWYJEOAGXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-2-7-14(8-3-1)13-18-12-6-11-17-19-15-9-4-5-10-16(15)20-17/h4-5,9-10,14,18H,1-3,6-8,11-13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine?
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine has a molecular weight of 288.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine is sourced from PubChem (CID 83961919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).