N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine

C31H65NO2 — CID 89001621

IUPACN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine
SMILESCOC(C)(C)CCOC(C)(C)CCNCC(CC(C)(C)CC(C)(C)C)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C31H65NO2/c1-26(2,3)23-28(7,8)20-25(21-29(9,10)24-27(4,5)6)22-32-18-16-31(13,14)34-19-17-30(11,12)33-15/h25,32H,16-24H2,1-15H3
InChIKeyGKPSITFEYLPWSA-UHFFFAOYSA-N
MW483.87 g/mol
LogP8.90
Rot. Bonds16

About N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine

N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine (PubChem CID 89001621) has the molecular formula C31H65NO2 and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine.

Molecular Properties

Compound NameN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine
PubChem CID89001621
Molecular FormulaC31H65NO2
Molecular Weight483.87 g/mol
Exact Mass483.50
IUPAC NameN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine
SMILESCOC(C)(C)CCOC(C)(C)CCNCC(CC(C)(C)CC(C)(C)C)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C31H65NO2/c1-26(2,3)23-28(7,8)20-25(21-29(9,10)24-27(4,5)6)22-32-18-16-31(13,14)34-19-17-30(11,12)33-15/h25,32H,16-24H2,1-15H3
InChIKeyGKPSITFEYLPWSA-UHFFFAOYSA-N
XLogP8.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 58.90
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 N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine?
The IUPAC name of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine (CID 89001621) is N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine.
What is the SMILES notation for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine?
The canonical SMILES for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine is COC(C)(C)CCOC(C)(C)CCNCC(CC(C)(C)CC(C)(C)C)CC(C)(C)CC(C)(C)C.
What is the InChIKey of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine?
The InChIKey is GKPSITFEYLPWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65NO2/c1-26(2,3)23-28(7,8)20-25(21-29(9,10)24-27(4,5)6)22-32-18-16-31(13,14)34-19-17-30(11,12)33-15/h25,32H,16-24H2,1-15H3.
What are the key properties of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine?
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine has a molecular weight of 483.87 g/mol, XLogP of 8.90, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine is sourced from PubChem (CID 89001621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).