1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine

C17H18N2S — CID 43118679

IUPAC1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
SMILESNC(CCc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H18N2S/c18-14(11-10-13-6-2-1-3-7-13)12-17-19-15-8-4-5-9-16(15)20-17/h1-9,14H,10-12,18H2
InChIKeyKVHDLWXFALQFNH-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.80
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine

1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine (PubChem CID 43118679) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
PubChem CID43118679
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
SMILESNC(CCc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H18N2S/c18-14(11-10-13-6-2-1-3-7-13)12-17-19-15-8-4-5-9-16(15)20-17/h1-9,14H,10-12,18H2
InChIKeyKVHDLWXFALQFNH-UHFFFAOYSA-N
XLogP3.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine
CID 105169783
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148841
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
1,4-diphenylbutan-2-amine
CID 60820174
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine (CID 43118679) is 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine is NC(CCc1ccccc1)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine?
The InChIKey is KVHDLWXFALQFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c18-14(11-10-13-6-2-1-3-7-13)12-17-19-15-8-4-5-9-16(15)20-17/h1-9,14H,10-12,18H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine?
1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine is sourced from PubChem (CID 43118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).