4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine

C14H31NS — CID 135235159

IUPAC4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine
SMILESCSC(C)(C)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C14H31NS/c1-12(2,3)13(4,5)10-9-11-15-14(6,7)16-8/h15H,9-11H2,1-8H3
InChIKeyPAPUEBNXPQEZHZ-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.53
Rot. Bonds6

About 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine

4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine (PubChem CID 135235159) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine
PubChem CID135235159
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine
SMILESCSC(C)(C)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C14H31NS/c1-12(2,3)13(4,5)10-9-11-15-14(6,7)16-8/h15H,9-11H2,1-8H3
InChIKeyPAPUEBNXPQEZHZ-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine?
The IUPAC name of 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine (CID 135235159) is 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine.
What is the SMILES notation for 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine?
The canonical SMILES for 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine is CSC(C)(C)NCCCC(C)(C)C(C)(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine?
The InChIKey is PAPUEBNXPQEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-12(2,3)13(4,5)10-9-11-15-14(6,7)16-8/h15H,9-11H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine?
4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine has a molecular weight of 245.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine is sourced from PubChem (CID 135235159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).