N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine

C19H22N2S — CID 141167970

IUPACN-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
SMILESCCCCN(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H22N2S/c1-2-3-14-21(15-13-16-9-5-4-6-10-16)19-20-17-11-7-8-12-18(17)22-19/h4-12H,2-3,13-15H2,1H3
InChIKeyXYAMGGYTAOFMMR-UHFFFAOYSA-N
MW310.47 g/mol
LogP5.15
Rot. Bonds7

About N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine

N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine (PubChem CID 141167970) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
PubChem CID141167970
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC NameN-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
SMILESCCCCN(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H22N2S/c1-2-3-14-21(15-13-16-9-5-4-6-10-16)19-20-17-11-7-8-12-18(17)22-19/h4-12H,2-3,13-15H2,1H3
InChIKeyXYAMGGYTAOFMMR-UHFFFAOYSA-N
XLogP5.15
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
N'-(1,3-benzothiazol-2-yl)-N'-ethylmethanediamine
CID 143176372
2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
CID 90843662
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide
CID 70574734
N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
CID 21063466
N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 141167965
N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
2H-benzotriazole;hexylbenzene
CID 158994686
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine (CID 141167970) is N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine is CCCCN(CCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
The InChIKey is XYAMGGYTAOFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-2-3-14-21(15-13-16-9-5-4-6-10-16)19-20-17-11-7-8-12-18(17)22-19/h4-12H,2-3,13-15H2,1H3.
What are the key properties of N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine has a molecular weight of 310.47 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141167970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).