2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine

C15H26N2S — CID 115205015

IUPAC2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
SMILESCSc1ccc(CCNCCC(C)(C)CN)cc1
InChIInChI=1S/C15H26N2S/c1-15(2,12-16)9-11-17-10-8-13-4-6-14(18-3)7-5-13/h4-7,17H,8-12,16H2,1-3H3
InChIKeyUHVLDTJRSBFYSH-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.92
Rot. Bonds8

About 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine

2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine (PubChem CID 115205015) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
PubChem CID115205015
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
SMILESCSc1ccc(CCNCCC(C)(C)CN)cc1
InChIInChI=1S/C15H26N2S/c1-15(2,12-16)9-11-17-10-8-13-4-6-14(18-3)7-5-13/h4-7,17H,8-12,16H2,1-3H3
InChIKeyUHVLDTJRSBFYSH-UHFFFAOYSA-N
XLogP2.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N'-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 115204721
N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N'-[2-(4-ethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200137
3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116925151
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
N-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60687515
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700
3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214297

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine (CID 115205015) is 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine is CSc1ccc(CCNCCC(C)(C)CN)cc1.
What is the InChIKey of 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
The InChIKey is UHVLDTJRSBFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-15(2,12-16)9-11-17-10-8-13-4-6-14(18-3)7-5-13/h4-7,17H,8-12,16H2,1-3H3.
What are the key properties of 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine has a molecular weight of 266.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).