5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline

C18H18N2S — CID 79230908

IUPAC5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline
SMILESCc1ccc(SCc2cc(C)nc3ccccc23)c(N)c1
InChIInChI=1S/C18H18N2S/c1-12-7-8-18(16(19)9-12)21-11-14-10-13(2)20-17-6-4-3-5-15(14)17/h3-10H,11,19H2,1-2H3
InChIKeyGRYRVZHTVLJTLC-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.73
Rot. Bonds3

About 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline

5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline (PubChem CID 79230908) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline
PubChem CID79230908
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline
SMILESCc1ccc(SCc2cc(C)nc3ccccc23)c(N)c1
InChIInChI=1S/C18H18N2S/c1-12-7-8-18(16(19)9-12)21-11-14-10-13(2)20-17-6-4-3-5-15(14)17/h3-10H,11,19H2,1-2H3
InChIKeyGRYRVZHTVLJTLC-UHFFFAOYSA-N
XLogP4.73
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline
CID 79234908
2-methylquinolin-4-amine
CID 162035180
(2-methylquinolin-4-yl)methanamine;dihydrochloride
CID 42946478
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
(2-methylquinolin-4-yl)methanethiol
CID 79885955
2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methylquinazoline
CID 112812948
4-(2-methylquinolin-4-yl)sulfanylaniline
CID 20971546
5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302280
3-amino-1-[(2-methylquinolin-4-yl)methyl]pyridin-2-one
CID 79235474
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide
CID 56792040
methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
CID 78992949

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline?
The IUPAC name of 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline (CID 79230908) is 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline is Cc1ccc(SCc2cc(C)nc3ccccc23)c(N)c1.
What is the InChIKey of 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline?
The InChIKey is GRYRVZHTVLJTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-12-7-8-18(16(19)9-12)21-11-14-10-13(2)20-17-6-4-3-5-15(14)17/h3-10H,11,19H2,1-2H3.
What are the key properties of 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline?
5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline has a molecular weight of 294.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79230908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).