N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine

C17H21NOS — CID 124610996

IUPACN-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
SMILESCc1cccc(CN(C)Cc2ccc([S@](C)=O)cc2)c1
InChIInChI=1S/C17H21NOS/c1-14-5-4-6-16(11-14)13-18(2)12-15-7-9-17(10-8-15)20(3)19/h4-11H,12-13H2,1-3H3/t20-/m0/s1
InChIKeyLHYKJOLCAZVUJM-FQEVSTJZSA-N
MW287.43 g/mol
LogP3.36
Rot. Bonds5

About N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine

N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine (PubChem CID 124610996) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
PubChem CID124610996
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
SMILESCc1cccc(CN(C)Cc2ccc([S@](C)=O)cc2)c1
InChIInChI=1S/C17H21NOS/c1-14-5-4-6-16(11-14)13-18(2)12-15-7-9-17(10-8-15)20(3)19/h4-11H,12-13H2,1-3H3/t20-/m0/s1
InChIKeyLHYKJOLCAZVUJM-FQEVSTJZSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[[methyl-[(4-methylsulfinylphenyl)methyl]amino]methyl]phenyl]methanol
CID 110009214
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-2-(3-methylphenyl)ethanamine
CID 115213284
2-[4-[[methyl-[(3-methylphenyl)methyl]amino]methyl]phenyl]propan-1-amine
CID 105346309
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
CID 62031141
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
CID 111799482
1-[methyl-[(3-methylphenyl)methyl]amino]pentan-2-one
CID 62042480
N'-methyl-N'-[(3-methylphenyl)methyl]hexane-1,6-diamine
CID 61411443
2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383822
N'-methyl-N'-[(3-methylphenyl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 61411868

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
The IUPAC name of N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine (CID 124610996) is N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine.
What is the SMILES notation for N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
The canonical SMILES for N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine is Cc1cccc(CN(C)Cc2ccc([S@](C)=O)cc2)c1.
What is the InChIKey of N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
The InChIKey is LHYKJOLCAZVUJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14-5-4-6-16(11-14)13-18(2)12-15-7-9-17(10-8-15)20(3)19/h4-11H,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine has a molecular weight of 287.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylphenyl)methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine is sourced from PubChem (CID 124610996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).