N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine

C17H21NS — CID 63806980

IUPACN-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(SCc2ccccc2)cc1C
InChIInChI=1S/C17H21NS/c1-3-18-12-16-9-10-17(11-14(16)2)19-13-15-7-5-4-6-8-15/h4-11,18H,3,12-13H2,1-2H3
InChIKeyPHRQUCJXWHBLIG-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.40
Rot. Bonds6

About N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine

N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine (PubChem CID 63806980) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
PubChem CID63806980
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(SCc2ccccc2)cc1C
InChIInChI=1S/C17H21NS/c1-3-18-12-16-9-10-17(11-14(16)2)19-13-15-7-5-4-6-8-15/h4-11,18H,3,12-13H2,1-2H3
InChIKeyPHRQUCJXWHBLIG-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
4-benzylsulfanyl-2-methylbenzenecarboximidamide
CID 81276349
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
N-benzyl-N-ethyl-4-(ethylaminomethyl)-3-methylaniline
CID 62135526
N-[[2-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809195
1-benzylsulfanyl-4-methylbenzene
CID 10940369
N-[(2-methylphenyl)methyl]ethanamine;hydrochloride
CID 17293898
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347846
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231434
3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
CID 22057743

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine (CID 63806980) is N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine is CCNCc1ccc(SCc2ccccc2)cc1C.
What is the InChIKey of N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine?
The InChIKey is PHRQUCJXWHBLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-3-18-12-16-9-10-17(11-14(16)2)19-13-15-7-5-4-6-8-15/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine?
N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine has a molecular weight of 271.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 63806980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).