2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine

C16H24N2S — CID 104631808

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(Cc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C16H24N2S/c1-11(2)13(10-17-12(3)4)9-16-18-14-7-5-6-8-15(14)19-16/h5-8,11-13,17H,9-10H2,1-4H3
InChIKeyGIURMGFHACNSDQ-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.11
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine

2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 104631808) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID104631808
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(Cc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C16H24N2S/c1-11(2)13(10-17-12(3)4)9-16-18-14-7-5-6-8-15(14)19-16/h5-8,11-13,17H,9-10H2,1-4H3
InChIKeyGIURMGFHACNSDQ-UHFFFAOYSA-N
XLogP4.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-N-tert-butyl-3-methylbutan-1-amine
CID 104631810
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
CID 96958224
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
N-[3-(1,3-benzothiazol-2-yl)-2-methylpropyl]cyclopropanamine
CID 104631791
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine (CID 104631808) is 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine is CC(C)NCC(Cc1nc2ccccc2s1)C(C)C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is GIURMGFHACNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11(2)13(10-17-12(3)4)9-16-18-14-7-5-6-8-15(14)19-16/h5-8,11-13,17H,9-10H2,1-4H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine?
2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 276.45 g/mol, XLogP of 4.11, 6 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)-3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 104631808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).