N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

C16H22N2OS — CID 62453410

IUPACN-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COc2cc(C)cc(C)c2)cs1
InChIInChI=1S/C16H22N2OS/c1-4-5-17-9-16-18-14(11-20-16)10-19-15-7-12(2)6-13(3)8-15/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyFYQXAKCDAMJAHZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.84
Rot. Bonds7

About N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 62453410) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID62453410
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COc2cc(C)cc(C)c2)cs1
InChIInChI=1S/C16H22N2OS/c1-4-5-17-9-16-18-14(11-20-16)10-19-15-7-12(2)6-13(3)8-15/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyFYQXAKCDAMJAHZ-UHFFFAOYSA-N
XLogP3.84
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62484845
N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62453588
N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 63649241
N-[[4-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 116803590
N,3,5-trimethyl-N-[[2-(propylaminomethyl)-1,3-thiazol-4-yl]methyl]aniline
CID 62462335
N-[[4-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62459083
1-[4-[(4-bromo-3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 107726525
N-[[4-[(4-chlorophenyl)methoxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 65125120
N-[[4-[(2-methylcyclohexyl)oxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62443364
N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62542694
N-[[4-(propoxymethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62450594
N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine
CID 82516537

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 62453410) is N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(COc2cc(C)cc(C)c2)cs1.
What is the InChIKey of N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is FYQXAKCDAMJAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-5-17-9-16-18-14(11-20-16)10-19-15-7-12(2)6-13(3)8-15/h6-8,11,17H,4-5,9-10H2,1-3H3.
What are the key properties of N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62453410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).