N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine

C18H32N2S — CID 63515460

IUPACN-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H32N2S/c1-6-20(7-2)14-12-19-13-15-21-17-10-8-16(9-11-17)18(3,4)5/h8-11,19H,6-7,12-15H2,1-5H3
InChIKeyBBMBGTPKOJLLBO-UHFFFAOYSA-N
MW308.54 g/mol
LogP4.01
Rot. Bonds9

About N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine

N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 63515460) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
PubChem CID63515460
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H32N2S/c1-6-20(7-2)14-12-19-13-15-21-17-10-8-16(9-11-17)18(3,4)5/h8-11,19H,6-7,12-15H2,1-5H3
InChIKeyBBMBGTPKOJLLBO-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine (CID 63515460) is N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is BBMBGTPKOJLLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-6-20(7-2)14-12-19-13-15-21-17-10-8-16(9-11-17)18(3,4)5/h8-11,19H,6-7,12-15H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 308.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 63515460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).