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

C18H23NS — CID 63820088

IUPAC1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
SMILESCc1ccccc1CSc1ccc(CC(C)N)cc1C
InChIInChI=1S/C18H23NS/c1-13-6-4-5-7-17(13)12-20-18-9-8-16(10-14(18)2)11-15(3)19/h4-10,15H,11-12,19H2,1-3H3
InChIKeyZRZPFAKYYIZBAF-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.49
Rot. Bonds5

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

1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine (PubChem CID 63820088) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
PubChem CID63820088
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
SMILESCc1ccccc1CSc1ccc(CC(C)N)cc1C
InChIInChI=1S/C18H23NS/c1-13-6-4-5-7-17(13)12-20-18-9-8-16(10-14(18)2)11-15(3)19/h4-10,15H,11-12,19H2,1-3H3
InChIKeyZRZPFAKYYIZBAF-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-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63819924
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 63835823
1-[4-(2-methoxyphenyl)sulfanyl-3-methylphenyl]propan-2-amine
CID 63819707
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
(1R)-1-[2-fluoro-6-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55184818
6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604
4-(2-aminopropyl)-N-ethyl-2-methyl-N-(2-methylphenyl)aniline
CID 63785927
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-[3-fluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 63809369
2-[(2R)-2-aminopropyl]-6-methylaniline
CID 130618077

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine (CID 63820088) is 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine is Cc1ccccc1CSc1ccc(CC(C)N)cc1C.
What is the InChIKey of 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The InChIKey is ZRZPFAKYYIZBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-13-6-4-5-7-17(13)12-20-18-9-8-16(10-14(18)2)11-15(3)19/h4-10,15H,11-12,19H2,1-3H3.
What are the key properties of 1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
1-[3-methyl-4-[(2-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-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 63820088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).