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

C15H19ClN2S — CID 82422590

IUPACN-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C15H19ClN2S/c1-2-3-7-17-10-14-11-18-15(19-14)9-12-5-4-6-13(16)8-12/h4-6,8,11,17H,2-3,7,9-10H2,1H3
InChIKeyBGYQQZLLVSKPIJ-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.28
Rot. Bonds7

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

N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82422590) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82422590
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC NameN-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C15H19ClN2S/c1-2-3-7-17-10-14-11-18-15(19-14)9-12-5-4-6-13(16)8-12/h4-6,8,11,17H,2-3,7,9-10H2,1H3
InChIKeyBGYQQZLLVSKPIJ-UHFFFAOYSA-N
XLogP4.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.28
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-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 61280552
N-[[2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82514648
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422878
1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091371
N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423142
N-[[2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62329930
N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423186
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61283101
N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82428633
N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82190975
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82422590) is N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is BGYQQZLLVSKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-2-3-7-17-10-14-11-18-15(19-14)9-12-5-4-6-13(16)8-12/h4-6,8,11,17H,2-3,7,9-10H2,1H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 294.85 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82422590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).