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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Related Compounds

N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 62576561
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
CID 55092148
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
CID 63515463
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
4-tert-butyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716590
N',N'-diethyl-N-(2-methyl-2-phenylpropyl)ethane-1,2-diamine
CID 54886399
N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
CID 62580503

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).