2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine

C17H31N3S — CID 89234921

IUPAC2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine
SMILESCNc1cccc(SN(CC(C)C)CC(C)(C)CCN)c1
InChIInChI=1S/C17H31N3S/c1-14(2)12-20(13-17(3,4)9-10-18)21-16-8-6-7-15(11-16)19-5/h6-8,11,14,19H,9-10,12-13,18H2,1-5H3
InChIKeyQYXCDIWVGJVXPH-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.07
Rot. Bonds9

About 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine

2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine (PubChem CID 89234921) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine
PubChem CID89234921
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine
SMILESCNc1cccc(SN(CC(C)C)CC(C)(C)CCN)c1
InChIInChI=1S/C17H31N3S/c1-14(2)12-20(13-17(3,4)9-10-18)21-16-8-6-7-15(11-16)19-5/h6-8,11,14,19H,9-10,12-13,18H2,1-5H3
InChIKeyQYXCDIWVGJVXPH-UHFFFAOYSA-N
XLogP4.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine (CID 89234921) is 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine is CNc1cccc(SN(CC(C)C)CC(C)(C)CCN)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine?
The InChIKey is QYXCDIWVGJVXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-14(2)12-20(13-17(3,4)9-10-18)21-16-8-6-7-15(11-16)19-5/h6-8,11,14,19H,9-10,12-13,18H2,1-5H3.
What are the key properties of 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine?
2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine has a molecular weight of 309.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine is sourced from PubChem (CID 89234921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).