N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate

C16H26N2S — CID 145317350

IUPACN-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate
SMILESCCCCN(C)CC.CCc1ccc(SC#N)cc1
InChIInChI=1S/C9H9NS.C7H17N/c1-2-8-3-5-9(6-4-8)11-7-10;1-4-6-7-8(3)5-2/h3-6H,2H2,1H3;4-7H2,1-3H3
InChIKeyFYFADYYTKOOMBX-UHFFFAOYSA-N
MW278.47 g/mol
LogP4.56
Rot. Bonds6

About N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate

N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate (PubChem CID 145317350) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate.

Molecular Properties

Compound NameN-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate
PubChem CID145317350
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC NameN-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate
SMILESCCCCN(C)CC.CCc1ccc(SC#N)cc1
InChIInChI=1S/C9H9NS.C7H17N/c1-2-8-3-5-9(6-4-8)11-7-10;1-4-6-7-8(3)5-2/h3-6H,2H2,1H3;4-7H2,1-3H3
InChIKeyFYFADYYTKOOMBX-UHFFFAOYSA-N
XLogP4.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate 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

[4-[(dimethylamino)methyl]phenyl] thiocyanate
CID 144735689
[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217974
[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate
CID 108795847
1,4-diethylbenzene;heptane
CID 175370860
2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile
CID 117034061
2-[(4-ethylphenyl)methyl-methylamino]acetonitrile
CID 60700013
N-ethyl-N-methyltridecan-1-amine
CID 71442842
N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane
CID 160540999
ethane;N-ethyl-N-methylpentan-1-amine
CID 142145247
ethane;N-ethyl-N-methyl-2-(4-propylphenyl)ethanamine
CID 170568640
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpropan-1-amine
CID 115215688
3-[4-(aminomethyl)phenyl]-N-ethyl-N-methylpropan-1-amine
CID 155740431

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate?
The IUPAC name of N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate (CID 145317350) is N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate.
What is the SMILES notation for N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate?
The canonical SMILES for N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate is CCCCN(C)CC.CCc1ccc(SC#N)cc1.
What is the InChIKey of N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate?
The InChIKey is FYFADYYTKOOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.C7H17N/c1-2-8-3-5-9(6-4-8)11-7-10;1-4-6-7-8(3)5-2/h3-6H,2H2,1H3;4-7H2,1-3H3.
What are the key properties of N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate?
N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate has a molecular weight of 278.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate is sourced from PubChem (CID 145317350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).