2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine

C15H26N2S — CID 116934511

IUPAC2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
SMILESCC(C)Sc1ccc(C(N)C(C)(C)CCN)cc1
InChIInChI=1S/C15H26N2S/c1-11(2)18-13-7-5-12(6-8-13)14(17)15(3,4)9-10-16/h5-8,11,14H,9-10,16-17H2,1-4H3
InChIKeyMFULXBDTVINQOZ-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.56
Rot. Bonds6

About 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine

2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine (PubChem CID 116934511) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
PubChem CID116934511
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
SMILESCC(C)Sc1ccc(C(N)C(C)(C)CCN)cc1
InChIInChI=1S/C15H26N2S/c1-11(2)18-13-7-5-12(6-8-13)14(17)15(3,4)9-10-16/h5-8,11,14H,9-10,16-17H2,1-4H3
InChIKeyMFULXBDTVINQOZ-UHFFFAOYSA-N
XLogP3.56
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine (CID 116934511) is 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine is CC(C)Sc1ccc(C(N)C(C)(C)CCN)cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The InChIKey is MFULXBDTVINQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-11(2)18-13-7-5-12(6-8-13)14(17)15(3,4)9-10-16/h5-8,11,14H,9-10,16-17H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine is sourced from PubChem (CID 116934511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).