1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine

C18H20N2OS — CID 71198623

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine
SMILESCCC(N)COc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H20N2OS/c1-2-14(19)12-21-15-9-7-13(8-10-15)11-18-20-16-5-3-4-6-17(16)22-18/h3-10,14H,2,11-12,19H2,1H3
InChIKeyCHROXATWXVDMGN-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine

1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine (PubChem CID 71198623) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine
PubChem CID71198623
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine
SMILESCCC(N)COc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H20N2OS/c1-2-14(19)12-21-15-9-7-13(8-10-15)11-18-20-16-5-3-4-6-17(16)22-18/h3-10,14H,2,11-12,19H2,1H3
InChIKeyCHROXATWXVDMGN-UHFFFAOYSA-N
XLogP4.00
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
1-[[2-(2-methylpropyl)-1,3-benzothiazol-6-yl]oxy]butan-2-amine
CID 82189930
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
CID 104631197
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
1-(4-ethylphenoxy)butan-2-amine
CID 62038281
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
6-(1,3-benzothiazol-2-ylmethyl)-5-propylpyrimidin-4-amine
CID 79819323
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine (CID 71198623) is 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine is CCC(N)COc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine?
The InChIKey is CHROXATWXVDMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-2-14(19)12-21-15-9-7-13(8-10-15)11-18-20-16-5-3-4-6-17(16)22-18/h3-10,14H,2,11-12,19H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine?
1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine has a molecular weight of 312.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine is sourced from PubChem (CID 71198623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).