N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine

C14H30N2S — CID 55074837

IUPACN-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine
SMILESCN(CCCCCNC(C)(C)C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-14(2,3)15-9-6-5-7-10-16(4)13-8-11-17-12-13/h13,15H,5-12H2,1-4H3
InChIKeyIYLBVTJIFPXBSQ-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds7

About N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine

N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine (PubChem CID 55074837) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine
PubChem CID55074837
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine
SMILESCN(CCCCCNC(C)(C)C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-14(2,3)15-9-6-5-7-10-16(4)13-8-11-17-12-13/h13,15H,5-12H2,1-4H3
InChIKeyIYLBVTJIFPXBSQ-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine?
The IUPAC name of N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine (CID 55074837) is N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine.
What is the SMILES notation for N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine?
The canonical SMILES for N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine is CN(CCCCCNC(C)(C)C)C1CCSC1.
What is the InChIKey of N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine?
The InChIKey is IYLBVTJIFPXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-14(2,3)15-9-6-5-7-10-16(4)13-8-11-17-12-13/h13,15H,5-12H2,1-4H3.
What are the key properties of N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine?
N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine has a molecular weight of 258.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-methyl-N'-(thiolan-3-yl)pentane-1,5-diamine is sourced from PubChem (CID 55074837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).