N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine

C13H21NOS — CID 64659965

IUPACN-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
SMILESCNC(C)C(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-10-6-5-7-13(8-10)9-16(15)12(3)11(2)14-4/h5-8,11-12,14H,9H2,1-4H3
InChIKeyQFMZDOQGJMOPQY-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.24
Rot. Bonds5

About N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine

N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine (PubChem CID 64659965) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
PubChem CID64659965
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
SMILESCNC(C)C(C)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-10-6-5-7-13(8-10)9-16(15)12(3)11(2)14-4/h5-8,11-12,14H,9H2,1-4H3
InChIKeyQFMZDOQGJMOPQY-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
CID 64635129
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
N,3,3-trimethyl-1-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659770
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine (CID 64659965) is N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine is CNC(C)C(C)S(=O)Cc1cccc(C)c1.
What is the InChIKey of N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
The InChIKey is QFMZDOQGJMOPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-6-5-7-13(8-10)9-16(15)12(3)11(2)14-4/h5-8,11-12,14H,9H2,1-4H3.
What are the key properties of N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 64659965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).