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

C15H20N2S — CID 82422371

IUPACN-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
SMILESCCCCNCc1cnc(Cc2ccccc2)s1
InChIInChI=1S/C15H20N2S/c1-2-3-9-16-11-14-12-17-15(18-14)10-13-7-5-4-6-8-13/h4-8,12,16H,2-3,9-11H2,1H3
InChIKeyTYXZKEZTJYUHMO-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.62
Rot. Bonds7

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

N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine (PubChem CID 82422371) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
PubChem CID82422371
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC NameN-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
SMILESCCCCNCc1cnc(Cc2ccccc2)s1
InChIInChI=1S/C15H20N2S/c1-2-3-9-16-11-14-12-17-15(18-14)10-13-7-5-4-6-8-13/h4-8,12,16H,2-3,9-11H2,1H3
InChIKeyTYXZKEZTJYUHMO-UHFFFAOYSA-N
XLogP3.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423186
N-[[2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82514648
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]-2-methylpropan-2-amine
CID 62404630
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61283101
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422878
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787
N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82425126
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-cyclobutyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 115697267

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine (CID 82422371) is N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine is CCCCNCc1cnc(Cc2ccccc2)s1.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine?
The InChIKey is TYXZKEZTJYUHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-2-3-9-16-11-14-12-17-15(18-14)10-13-7-5-4-6-8-13/h4-8,12,16H,2-3,9-11H2,1H3.
What are the key properties of N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine?
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine has a molecular weight of 260.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 82422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).