2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline

C15H19ClN2S — CID 168583607

IUPAC2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline
SMILESCc1cccc(C(C)(C)C)c1NCc1cnc(Cl)s1
InChIInChI=1S/C15H19ClN2S/c1-10-6-5-7-12(15(2,3)4)13(10)17-8-11-9-18-14(16)19-11/h5-7,9,17H,8H2,1-4H3
InChIKeyNCIBXAIBNGZFKQ-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.01
Rot. Bonds3

About 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline

2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline (PubChem CID 168583607) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline.

Molecular Properties

Compound Name2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline
PubChem CID168583607
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline
SMILESCc1cccc(C(C)(C)C)c1NCc1cnc(Cl)s1
InChIInChI=1S/C15H19ClN2S/c1-10-6-5-7-12(15(2,3)4)13(10)17-8-11-9-18-14(16)19-11/h5-7,9,17H,8H2,1-4H3
InChIKeyNCIBXAIBNGZFKQ-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline?
The IUPAC name of 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline (CID 168583607) is 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline.
What is the SMILES notation for 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline?
The canonical SMILES for 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline is Cc1cccc(C(C)(C)C)c1NCc1cnc(Cl)s1.
What is the InChIKey of 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline?
The InChIKey is NCIBXAIBNGZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-10-6-5-7-12(15(2,3)4)13(10)17-8-11-9-18-14(16)19-11/h5-7,9,17H,8H2,1-4H3.
What are the key properties of 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline?
2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline has a molecular weight of 294.85 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline is sourced from PubChem (CID 168583607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).