4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine

C14H30N2S — CID 62422983

IUPAC4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine
SMILESCC(C)CNCCCC(C)N(C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-12(2)10-15-8-5-6-13(3)16(4)14-7-9-17-11-14/h12-15H,5-11H2,1-4H3
InChIKeyAMKRZAOKIYAIGI-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds8

About 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine

4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine (PubChem CID 62422983) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine
PubChem CID62422983
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine
SMILESCC(C)CNCCCC(C)N(C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-12(2)10-15-8-5-6-13(3)16(4)14-7-9-17-11-14/h12-15H,5-11H2,1-4H3
InChIKeyAMKRZAOKIYAIGI-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.84
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 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine?
The IUPAC name of 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine (CID 62422983) is 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine?
The canonical SMILES for 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine is CC(C)CNCCCC(C)N(C)C1CCSC1.
What is the InChIKey of 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine?
The InChIKey is AMKRZAOKIYAIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-12(2)10-15-8-5-6-13(3)16(4)14-7-9-17-11-14/h12-15H,5-11H2,1-4H3.
What are the key properties of 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine?
4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-1-N-(2-methylpropyl)-4-N-(thiolan-3-yl)pentane-1,4-diamine is sourced from PubChem (CID 62422983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).