N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine

C14H17ClN2S — CID 82422506

IUPACN-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1cnc(-c2ccccc2Cl)s1
InChIInChI=1S/C14H17ClN2S/c1-3-10(2)16-8-11-9-17-14(18-11)12-6-4-5-7-13(12)15/h4-7,9-10,16H,3,8H2,1-2H3
InChIKeyKQZDKKWZNFSMSM-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.35
Rot. Bonds5

About N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine

N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine (PubChem CID 82422506) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
PubChem CID82422506
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC NameN-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1cnc(-c2ccccc2Cl)s1
InChIInChI=1S/C14H17ClN2S/c1-3-10(2)16-8-11-9-17-14(18-11)12-6-4-5-7-13(12)15/h4-7,9-10,16H,3,8H2,1-2H3
InChIKeyKQZDKKWZNFSMSM-UHFFFAOYSA-N
XLogP4.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine (CID 82422506) is N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1cnc(-c2ccccc2Cl)s1.
What is the InChIKey of N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The InChIKey is KQZDKKWZNFSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-3-10(2)16-8-11-9-17-14(18-11)12-6-4-5-7-13(12)15/h4-7,9-10,16H,3,8H2,1-2H3.
What are the key properties of N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine has a molecular weight of 280.82 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 82422506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).