N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine

C18H26N2S — CID 61193320

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine
SMILESCc1nc(C)c(C(C)NC(CC(C)C)c2ccccc2)s1
InChIInChI=1S/C18H26N2S/c1-12(2)11-17(16-9-7-6-8-10-16)20-14(4)18-13(3)19-15(5)21-18/h6-10,12,14,17,20H,11H2,1-5H3
InChIKeyGDKIIBQTYLHDDQ-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.20
Rot. Bonds6

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine (PubChem CID 61193320) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine
PubChem CID61193320
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine
SMILESCc1nc(C)c(C(C)NC(CC(C)C)c2ccccc2)s1
InChIInChI=1S/C18H26N2S/c1-12(2)11-17(16-9-7-6-8-10-16)20-14(4)18-13(3)19-15(5)21-18/h6-10,12,14,17,20H,11H2,1-5H3
InChIKeyGDKIIBQTYLHDDQ-UHFFFAOYSA-N
XLogP5.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine (CID 61193320) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine is Cc1nc(C)c(C(C)NC(CC(C)C)c2ccccc2)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine?
The InChIKey is GDKIIBQTYLHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-12(2)11-17(16-9-7-6-8-10-16)20-14(4)18-13(3)19-15(5)21-18/h6-10,12,14,17,20H,11H2,1-5H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine has a molecular weight of 302.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 61193320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).