N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine

C15H21N3S — CID 115640008

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H21N3S/c1-13(7-10-19-2)17-11-14-3-5-15(6-4-14)18-9-8-16-12-18/h3-6,8-9,12-13,17H,7,10-11H2,1-2H3
InChIKeyYSDOUGNSBQJLHM-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.10
Rot. Bonds7

About N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine

N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115640008) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115640008
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H21N3S/c1-13(7-10-19-2)17-11-14-3-5-15(6-4-14)18-9-8-16-12-18/h3-6,8-9,12-13,17H,7,10-11H2,1-2H3
InChIKeyYSDOUGNSBQJLHM-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-imidazol-1-ylphenyl)methyl]hexan-2-amine
CID 62200953
N-[(4-imidazol-1-ylphenyl)methyl]-4-methylpentan-2-amine
CID 43775713
1-imidazol-1-yl-N-[(4-imidazol-1-ylphenyl)methyl]propan-2-amine
CID 43435620
N-[(4-imidazol-1-ylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 86854994
N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
CID 43220439
N-[(4-imidazol-1-ylphenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222075
1-[(4-imidazol-1-ylphenyl)methylamino]-4-methylpentan-3-ol
CID 111468204
5-[(4-imidazol-1-ylphenyl)methylamino]pentan-2-ol
CID 107267783
1-(5-chlorothiophen-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]ethanamine
CID 43432658
N-[(4-imidazol-1-ylphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769112
N-[4-[(4-methylsulfanylbutan-2-ylamino)methyl]phenyl]acetamide
CID 115639969
1-N-[(4-imidazol-1-ylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913038

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine (CID 115640008) is N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is YSDOUGNSBQJLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-13(7-10-19-2)17-11-14-3-5-15(6-4-14)18-9-8-16-12-18/h3-6,8-9,12-13,17H,7,10-11H2,1-2H3.
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 275.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-imidazol-1-ylphenyl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115640008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).