N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine

C15H23NOS — CID 113257702

IUPACN-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1ccccc1C1CC1
InChIInChI=1S/C15H23NOS/c1-12(9-10-18(2)17)16-11-14-5-3-4-6-15(14)13-7-8-13/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyCLKORDVWGRFBOF-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.81
Rot. Bonds7

About N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine

N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 113257702) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID113257702
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1ccccc1C1CC1
InChIInChI=1S/C15H23NOS/c1-12(9-10-18(2)17)16-11-14-5-3-4-6-15(14)13-7-8-13/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyCLKORDVWGRFBOF-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 113257702) is N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1ccccc1C1CC1.
What is the InChIKey of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is CLKORDVWGRFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12(9-10-18(2)17)16-11-14-5-3-4-6-15(14)13-7-8-13/h3-6,12-13,16H,7-11H2,1-2H3.
What are the key properties of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 265.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 113257702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).