N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline

C17H18N2OS — CID 60930843

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
SMILESCOc1cc(C)ccc1NC(C)c1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-11-8-9-13(15(10-11)20-3)18-12(2)17-19-14-6-4-5-7-16(14)21-17/h4-10,12,18H,1-3H3
InChIKeySGFGCCBMEQKIHF-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.79
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline (PubChem CID 60930843) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
PubChem CID60930843
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
SMILESCOc1cc(C)ccc1NC(C)c1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-11-8-9-13(15(10-11)20-3)18-12(2)17-19-14-6-4-5-7-16(14)21-17/h4-10,12,18H,1-3H3
InChIKeySGFGCCBMEQKIHF-UHFFFAOYSA-N
XLogP4.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxypyridin-3-amine
CID 43721880
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-5-methylaniline
CID 107582078
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyridin-3-amine
CID 63329441
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
CID 43078348
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330
2-methoxy-4-methyl-N-propan-2-ylaniline
CID 59391426
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919
2-methoxy-4-methyl-N-(2-methyl-1-phenylpropyl)aniline
CID 60930849
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
CID 43228564
2-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43757835

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline (CID 60930843) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline is COc1cc(C)ccc1NC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline?
The InChIKey is SGFGCCBMEQKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-8-9-13(15(10-11)20-3)18-12(2)17-19-14-6-4-5-7-16(14)21-17/h4-10,12,18H,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline has a molecular weight of 298.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline is sourced from PubChem (CID 60930843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).