4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine

C21H45NO — CID 89001623

IUPAC4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine
SMILESCC(C)CCOC(C)(C)CCNCCCC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H45NO/c1-18(2)11-16-23-21(8,9)13-15-22-14-10-12-20(6,7)17-19(3,4)5/h18,22H,10-17H2,1-9H3
InChIKeyJQMFFGUHLQNCIG-UHFFFAOYSA-N
MW327.60 g/mol
LogP6.05
Rot. Bonds12

About 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine

4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine (PubChem CID 89001623) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine
PubChem CID89001623
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC Name4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine
SMILESCC(C)CCOC(C)(C)CCNCCCC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H45NO/c1-18(2)11-16-23-21(8,9)13-15-22-14-10-12-20(6,7)17-19(3,4)5/h18,22H,10-17H2,1-9H3
InChIKeyJQMFFGUHLQNCIG-UHFFFAOYSA-N
XLogP6.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine?
The IUPAC name of 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine (CID 89001623) is 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine.
What is the SMILES notation for 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine?
The canonical SMILES for 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine is CC(C)CCOC(C)(C)CCNCCCC(C)(C)CC(C)(C)C.
What is the InChIKey of 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine?
The InChIKey is JQMFFGUHLQNCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO/c1-18(2)11-16-23-21(8,9)13-15-22-14-10-12-20(6,7)17-19(3,4)5/h18,22H,10-17H2,1-9H3.
What are the key properties of 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine?
4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine has a molecular weight of 327.60 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine is sourced from PubChem (CID 89001623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).