6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine

C14H20N2S — CID 79818307

IUPAC6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
SMILESCC(C)C(N)CCCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2S/c1-10(2)11(15)6-5-9-14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8,10-11H,5-6,9,15H2,1-2H3
InChIKeyOEAKZPAQRPJQML-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.60
Rot. Bonds5

About 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine

6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine (PubChem CID 79818307) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
PubChem CID79818307
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
SMILESCC(C)C(N)CCCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2S/c1-10(2)11(15)6-5-9-14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8,10-11H,5-6,9,15H2,1-2H3
InChIKeyOEAKZPAQRPJQML-UHFFFAOYSA-N
XLogP3.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine (CID 79818307) is 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine is CC(C)C(N)CCCc1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine?
The InChIKey is OEAKZPAQRPJQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10(2)11(15)6-5-9-14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8,10-11H,5-6,9,15H2,1-2H3.
What are the key properties of 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine?
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine has a molecular weight of 248.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine is sourced from PubChem (CID 79818307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).