4-methoxy-N-(4-methylsulfanylbutyl)aniline

C12H19NOS — CID 103087220

IUPAC4-methoxy-N-(4-methylsulfanylbutyl)aniline
SMILESCOc1ccc(NCCCCSC)cc1
InChIInChI=1S/C12H19NOS/c1-14-12-7-5-11(6-8-12)13-9-3-4-10-15-2/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeySXNHNUCDSULRBK-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.25
Rot. Bonds7

About 4-methoxy-N-(4-methylsulfanylbutyl)aniline

4-methoxy-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087220) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-methoxy-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name4-methoxy-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087220
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-methoxy-N-(4-methylsulfanylbutyl)aniline
SMILESCOc1ccc(NCCCCSC)cc1
InChIInChI=1S/C12H19NOS/c1-14-12-7-5-11(6-8-12)13-9-3-4-10-15-2/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeySXNHNUCDSULRBK-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methoxy-N-(4-methylsulfanylbutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
N-(4-dimethoxysilylbutyl)-4-methoxyaniline
CID 173092192
2-methoxy-4-N-(6-methylsulfanylhexyl)benzene-1,4-diamine
CID 114124775
2-methoxy-N-[4-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087575
4-methoxy-N-[3-[6-[3-(4-methoxyanilino)propoxy]naphthalen-2-yl]oxypropyl]aniline
CID 10096933
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline
CID 67832517
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
4-[(6-methoxynaphthalen-2-yl)amino]butan-1-ol
CID 115217433

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 4-methoxy-N-(4-methylsulfanylbutyl)aniline (CID 103087220) is 4-methoxy-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 4-methoxy-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 4-methoxy-N-(4-methylsulfanylbutyl)aniline is COc1ccc(NCCCCSC)cc1.
What is the InChIKey of 4-methoxy-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is SXNHNUCDSULRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-14-12-7-5-11(6-8-12)13-9-3-4-10-15-2/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 4-methoxy-N-(4-methylsulfanylbutyl)aniline?
4-methoxy-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 225.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).