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

C17H24N2OS — CID 115586619

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCOc1cccc(CNCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C17H24N2OS/c1-5-20-15-8-6-7-13(9-15)10-18-11-14-12-21-16(19-14)17(2,3)4/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyJMCUAGNVVZFCEZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.13
Rot. Bonds6

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

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine (PubChem CID 115586619) 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-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
PubChem CID115586619
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCOc1cccc(CNCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C17H24N2OS/c1-5-20-15-8-6-7-13(9-15)10-18-11-14-12-21-16(19-14)17(2,3)4/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyJMCUAGNVVZFCEZ-UHFFFAOYSA-N
XLogP4.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115597102
3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
CID 115591998
1-(3-ethoxyphenyl)-N-[(6-methoxy-2-pyridinyl)methyl]methanamine
CID 63378526
N-[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]butanamide
CID 47056457
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
N-[(3-ethoxyphenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 60957806
1-(3-ethoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408093
1-(3-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106394000

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine (CID 115586619) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine is CCOc1cccc(CNCc2csc(C(C)(C)C)n2)c1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
The InChIKey is JMCUAGNVVZFCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-5-20-15-8-6-7-13(9-15)10-18-11-14-12-21-16(19-14)17(2,3)4/h6-9,12,18H,5,10-11H2,1-4H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine has a molecular weight of 304.46 g/mol, XLogP of 4.13, 6 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-ethoxyphenyl)methanamine is sourced from PubChem (CID 115586619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).