N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline

C14H23NOS — CID 83961138

IUPACN-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline
SMILESCOCCCNc1ccc(CSC(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)17-11-13-5-7-14(8-6-13)15-9-4-10-16-3/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyHGSKIKKZBWRMLC-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.78
Rot. Bonds8

About N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline

N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline (PubChem CID 83961138) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline
PubChem CID83961138
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline
SMILESCOCCCNc1ccc(CSC(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)17-11-13-5-7-14(8-6-13)15-9-4-10-16-3/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyHGSKIKKZBWRMLC-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
4-(ethylsulfanylmethyl)-N-(2-methoxyethyl)aniline
CID 83961195
1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine
CID 83961130
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-(4-methoxybutyl)aniline
CID 13042774
N-[4-(3-methoxypropylamino)phenyl]-2-(4-methylphenyl)acetamide
CID 112981081
4-(6-methoxyhexylamino)phenol
CID 162494970
N-[2-(3-methoxypropoxy)ethyl]-4-propan-2-yloxyaniline
CID 103178499
4-bromo-N-[4-(3-methoxypropylamino)phenyl]benzamide
CID 112981040
N-(3-propan-2-ylsulfanylpropyl)aniline
CID 62579295
N'-(4-methoxyphenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54805853
N'-(4-chlorophenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54805618

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline?
The IUPAC name of N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline (CID 83961138) is N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline is COCCCNc1ccc(CSC(C)C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline?
The InChIKey is HGSKIKKZBWRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)17-11-13-5-7-14(8-6-13)15-9-4-10-16-3/h5-8,12,15H,4,9-11H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline?
N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline has a molecular weight of 253.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 83961138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).