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

C16H22N2OS — CID 82422787

IUPACN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(COc2ccc(C)cc2)s1
InChIInChI=1S/C16H22N2OS/c1-3-4-9-17-10-15-11-18-16(20-15)12-19-14-7-5-13(2)6-8-14/h5-8,11,17H,3-4,9-10,12H2,1-2H3
InChIKeySNNDDVZYKPXXAG-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.92
Rot. Bonds8

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

N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82422787) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82422787
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(COc2ccc(C)cc2)s1
InChIInChI=1S/C16H22N2OS/c1-3-4-9-17-10-15-11-18-16(20-15)12-19-14-7-5-13(2)6-8-14/h5-8,11,17H,3-4,9-10,12H2,1-2H3
InChIKeySNNDDVZYKPXXAG-UHFFFAOYSA-N
XLogP3.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.92
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-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423033
N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423142
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422878
N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423990
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
N-[[2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62329930
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422739
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422876
N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423186
N-[[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424084
N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82425126

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82422787) is N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(COc2ccc(C)cc2)s1.
What is the InChIKey of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is SNNDDVZYKPXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-4-9-17-10-15-11-18-16(20-15)12-19-14-7-5-13(2)6-8-14/h5-8,11,17H,3-4,9-10,12H2,1-2H3.
What are the key properties of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82422787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).