1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine

C18H23NS — CID 63819534

IUPAC1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
SMILESCc1cccc(CSc2ccc(CC(C)N)c(C)c2)c1
InChIInChI=1S/C18H23NS/c1-13-5-4-6-16(9-13)12-20-18-8-7-17(11-15(3)19)14(2)10-18/h4-10,15H,11-12,19H2,1-3H3
InChIKeyBAYZWTXZFJNWGI-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.49
Rot. Bonds5

About 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine

1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine (PubChem CID 63819534) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
PubChem CID63819534
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
SMILESCc1cccc(CSc2ccc(CC(C)N)c(C)c2)c1
InChIInChI=1S/C18H23NS/c1-13-5-4-6-16(9-13)12-20-18-8-7-17(11-15(3)19)14(2)10-18/h4-10,15H,11-12,19H2,1-3H3
InChIKeyBAYZWTXZFJNWGI-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55112738
1-[2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 55259629
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
CID 55238926
(1R)-1-[5-fluoro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63371638
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
CID 112585115
2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 113324161
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298
1-[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]propan-2-amine
CID 63818212
(2R)-1-(2-benzylsulfanylphenyl)propan-2-amine
CID 124557626
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
2-(2-aminopropyl)-5-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63815166

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine (CID 63819534) is 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine is Cc1cccc(CSc2ccc(CC(C)N)c(C)c2)c1.
What is the InChIKey of 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The InChIKey is BAYZWTXZFJNWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-13-5-4-6-16(9-13)12-20-18-8-7-17(11-15(3)19)14(2)10-18/h4-10,15H,11-12,19H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine has a molecular weight of 285.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 63819534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).