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

C18H23NS — CID 66346908

IUPACN-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1ccccc1CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C18H23NS/c1-14(2)19-12-16-8-6-10-18(11-16)20-13-17-9-5-4-7-15(17)3/h4-11,14,19H,12-13H2,1-3H3
InChIKeyGVHZITOGMBWMIY-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.79
Rot. Bonds6

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

N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 66346908) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID66346908
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1ccccc1CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C18H23NS/c1-14(2)19-12-16-8-6-10-18(11-16)20-13-17-9-5-4-7-15(17)3/h4-11,14,19H,12-13H2,1-3H3
InChIKeyGVHZITOGMBWMIY-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
N-[[2-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809195
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 66349047
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39368949
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349053
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 66346908) is N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is Cc1ccccc1CSc1cccc(CNC(C)C)c1.
What is the InChIKey of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is GVHZITOGMBWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-14(2)19-12-16-8-6-10-18(11-16)20-13-17-9-5-4-7-15(17)3/h4-11,14,19H,12-13H2,1-3H3.
What are the key properties of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 285.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66346908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).