N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine

C16H23N3OS — CID 115697782

IUPACN-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCc1ncc(CNC(C)CCS(C)=O)n1-c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-13(9-10-21(3)20)17-11-16-12-18-14(2)19(16)15-7-5-4-6-8-15/h4-8,12-13,17H,9-11H2,1-3H3
InChIKeyLWOBMBVAEJGPAV-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.43
Rot. Bonds7

About N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine

N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115697782) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115697782
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCc1ncc(CNC(C)CCS(C)=O)n1-c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-13(9-10-21(3)20)17-11-16-12-18-14(2)19(16)15-7-5-4-6-8-15/h4-8,12-13,17H,9-11H2,1-3H3
InChIKeyLWOBMBVAEJGPAV-UHFFFAOYSA-N
XLogP2.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine (CID 115697782) is N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine is Cc1ncc(CNC(C)CCS(C)=O)n1-c1ccccc1.
What is the InChIKey of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is LWOBMBVAEJGPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-13(9-10-21(3)20)17-11-16-12-18-14(2)19(16)15-7-5-4-6-8-15/h4-8,12-13,17H,9-11H2,1-3H3.
What are the key properties of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 305.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115697782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).