1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine

C14H30N2S — CID 62422982

IUPAC1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine
SMILESCC(CCCNC(C)(C)C)N(C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-12(7-6-9-15-14(2,3)4)16(5)13-8-10-17-11-13/h12-13,15H,6-11H2,1-5H3
InChIKeyMHPCWGGGCQCSNP-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds6

About 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine

1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine (PubChem CID 62422982) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine
PubChem CID62422982
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine
SMILESCC(CCCNC(C)(C)C)N(C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-12(7-6-9-15-14(2,3)4)16(5)13-8-10-17-11-13/h12-13,15H,6-11H2,1-5H3
InChIKeyMHPCWGGGCQCSNP-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine?
The IUPAC name of 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine (CID 62422982) is 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine is CC(CCCNC(C)(C)C)N(C)C1CCSC1.
What is the InChIKey of 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine?
The InChIKey is MHPCWGGGCQCSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-12(7-6-9-15-14(2,3)4)16(5)13-8-10-17-11-13/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine?
1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine has a molecular weight of 258.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-4-N-methyl-4-N-(thiolan-3-yl)pentane-1,4-diamine is sourced from PubChem (CID 62422982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).