N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine

C17H24N2OS — CID 115592159

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C17H24N2OS/c1-12(13-7-6-8-15(9-13)20-5)18-10-14-11-21-16(19-14)17(2,3)4/h6-9,11-12,18H,10H2,1-5H3
InChIKeyNZGBLTRLJVRNOO-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.30
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 115592159) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID115592159
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C17H24N2OS/c1-12(13-7-6-8-15(9-13)20-5)18-10-14-11-21-16(19-14)17(2,3)4/h6-9,11-12,18H,10H2,1-5H3
InChIKeyNZGBLTRLJVRNOO-UHFFFAOYSA-N
XLogP4.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 104862921
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 86843042
(1R)-1-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81376055
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 104862911
(1R)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 82886390
N-[(6-bromo-2-pyridinyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 112582155
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923
1-(3-methoxyphenyl)-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895169
1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43204723
(1R)-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28668693

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 115592159) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(C)NCc2csc(C(C)(C)C)n2)c1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is NZGBLTRLJVRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-12(13-7-6-8-15(9-13)20-5)18-10-14-11-21-16(19-14)17(2,3)4/h6-9,11-12,18H,10H2,1-5H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 304.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 115592159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).