2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine

C28H44N2S — CID 134878813

IUPAC2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
SMILESCCCCCCCCCCSc1cc(Nc2ccccc2)ccc1NC(C)CC(C)C
InChIInChI=1S/C28H44N2S/c1-5-6-7-8-9-10-11-15-20-31-28-22-26(30-25-16-13-12-14-17-25)18-19-27(28)29-24(4)21-23(2)3/h12-14,16-19,22-24,29-30H,5-11,15,20-21H2,1-4H3
InChIKeyIBKJKWMWMDDHGR-UHFFFAOYSA-N
MW440.74 g/mol
LogP9.51
Rot. Bonds16

About 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine

2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine (PubChem CID 134878813) has the molecular formula C28H44N2S and a molecular weight of 440.74 g/mol. Its IUPAC name is 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
PubChem CID134878813
Molecular FormulaC28H44N2S
Molecular Weight440.74 g/mol
Exact Mass440.32
IUPAC Name2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
SMILESCCCCCCCCCCSc1cc(Nc2ccccc2)ccc1NC(C)CC(C)C
InChIInChI=1S/C28H44N2S/c1-5-6-7-8-9-10-11-15-20-31-28-22-26(30-25-16-13-12-14-17-25)18-19-27(28)29-24(4)21-23(2)3/h12-14,16-19,22-24,29-30H,5-11,15,20-21H2,1-4H3
InChIKeyIBKJKWMWMDDHGR-UHFFFAOYSA-N
XLogP9.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine (CID 134878813) is 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine is CCCCCCCCCCSc1cc(Nc2ccccc2)ccc1NC(C)CC(C)C.
What is the InChIKey of 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
The InChIKey is IBKJKWMWMDDHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2S/c1-5-6-7-8-9-10-11-15-20-31-28-22-26(30-25-16-13-12-14-17-25)18-19-27(28)29-24(4)21-23(2)3/h12-14,16-19,22-24,29-30H,5-11,15,20-21H2,1-4H3.
What are the key properties of 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine has a molecular weight of 440.74 g/mol, XLogP of 9.51, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 134878813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).