[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine

C17H24N2S — CID 81011873

IUPAC[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C17H24N2S/c1-17(2)8-7-12(11-18)13(10-17)9-16-19-14-5-3-4-6-15(14)20-16/h3-6,12-13H,7-11,18H2,1-2H3
InChIKeyJPUFBCXPUUECQF-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.24
Rot. Bonds3

About [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine

[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81011873) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine
PubChem CID81011873
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C17H24N2S/c1-17(2)8-7-12(11-18)13(10-17)9-16-19-14-5-3-4-6-15(14)20-16/h3-6,12-13H,7-11,18H2,1-2H3
InChIKeyJPUFBCXPUUECQF-UHFFFAOYSA-N
XLogP4.24
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058
3-(1,3-benzothiazol-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79818705
2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
CID 106471595
[2-(1,3-benzothiazol-2-ylmethoxymethyl)cyclopentyl]methanamine
CID 104631430
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
CID 81025561
N-(1,3-benzothiazol-2-ylmethyl)-3,3,5-trimethylcyclohexan-1-amine
CID 43080809
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
CID 104631746
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 115897391
2-(1,3-benzothiazol-2-ylmethyl)-N-propylcyclopentan-1-amine
CID 79818538
1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 79818593

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine (CID 81011873) is [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine is CC1(C)CCC(CN)C(Cc2nc3ccccc3s2)C1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is JPUFBCXPUUECQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-17(2)8-7-12(11-18)13(10-17)9-16-19-14-5-3-4-6-15(14)20-16/h3-6,12-13H,7-11,18H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine?
[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine has a molecular weight of 288.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81011873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).