N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene

C13H23FN2S — CID 171543343

IUPACN',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene
SMILESCN(C)CCCCN.CSc1ccc(F)cc1
InChIInChI=1S/C7H7FS.C6H16N2/c1-9-7-4-2-6(8)3-5-7;1-8(2)6-4-3-5-7/h2-5H,1H3;3-7H2,1-2H3
InChIKeyORBBLMMZQJBKQG-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.83
Rot. Bonds5

About N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene

N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene (PubChem CID 171543343) has the molecular formula C13H23FN2S and a molecular weight of 258.41 g/mol. Its IUPAC name is N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene.

Molecular Properties

Compound NameN',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene
PubChem CID171543343
Molecular FormulaC13H23FN2S
Molecular Weight258.41 g/mol
Exact Mass258.16
IUPAC NameN',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene
SMILESCN(C)CCCCN.CSc1ccc(F)cc1
InChIInChI=1S/C7H7FS.C6H16N2/c1-9-7-4-2-6(8)3-5-7;1-8(2)6-4-3-5-7/h2-5H,1H3;3-7H2,1-2H3
InChIKeyORBBLMMZQJBKQG-UHFFFAOYSA-N
XLogP2.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene 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',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
N',N'-dimethylicosane-1,20-diamine
CID 54351766
N',N'-dimethylheptane-1,7-diamine
CID 3822076
N',N'-dimethylbutane-1,4-diamine;silane
CID 162130960
N',N'-dimethylpentane-1,5-diamine
CID 3465925
N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine
CID 94259582
4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 30326989
1,4-difluorobenzene;heptan-1-amine
CID 143706023
5-(4-methylsulfanylphenoxy)pentan-1-amine
CID 63649657
3-(3,3-difluoropyrrolidin-1-yl)propan-1-amine;1-fluoro-4-methylsulfanylbenzene
CID 171542748
bis(N',N'-dimethylpropane-1,3-diamine);dihydrochloride
CID 173033128

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene?
The IUPAC name of N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene (CID 171543343) is N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene.
What is the SMILES notation for N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene?
The canonical SMILES for N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene is CN(C)CCCCN.CSc1ccc(F)cc1.
What is the InChIKey of N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene?
The InChIKey is ORBBLMMZQJBKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FS.C6H16N2/c1-9-7-4-2-6(8)3-5-7;1-8(2)6-4-3-5-7/h2-5H,1H3;3-7H2,1-2H3.
What are the key properties of N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene?
N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene has a molecular weight of 258.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene is sourced from PubChem (CID 171543343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).