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

C19H25NS — CID 63809353

IUPACN-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1ccccc1CSc1ccc(CNC(C)C)cc1C
InChIInChI=1S/C19H25NS/c1-14(2)20-12-17-9-10-19(16(4)11-17)21-13-18-8-6-5-7-15(18)3/h5-11,14,20H,12-13H2,1-4H3
InChIKeyYKUSUQAXVFFNGC-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.09
Rot. Bonds6

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

N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 63809353) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID63809353
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1ccccc1CSc1ccc(CNC(C)C)cc1C
InChIInChI=1S/C19H25NS/c1-14(2)20-12-17-9-10-19(16(4)11-17)21-13-18-8-6-5-7-15(18)3/h5-11,14,20H,12-13H2,1-4H3
InChIKeyYKUSUQAXVFFNGC-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63820088
N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine
CID 63805209
N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761846
N-[[2-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809195
1-[3-fluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 63809369
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
CID 66097192
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39368949
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
N-[[4-(4-methoxyphenyl)sulfanyl-3-methylphenyl]methyl]propan-2-amine
CID 63806495
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 63809353) is N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is Cc1ccccc1CSc1ccc(CNC(C)C)cc1C.
What is the InChIKey of N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is YKUSUQAXVFFNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-14(2)20-12-17-9-10-19(16(4)11-17)21-13-18-8-6-5-7-15(18)3/h5-11,14,20H,12-13H2,1-4H3.
What are the key properties of N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 299.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63809353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).