2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine

C15H31NO — CID 58363543

IUPAC2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine
SMILESC=C(C(NCOC(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO/c1-11(2)17-10-16-13(15(7,8)9)12(3)14(4,5)6/h11,13,16H,3,10H2,1-2,4-9H3
InChIKeyNDCYMDZWGXJMBY-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.98
Rot. Bonds5

About 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine

2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine (PubChem CID 58363543) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine
PubChem CID58363543
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine
SMILESC=C(C(NCOC(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO/c1-11(2)17-10-16-13(15(7,8)9)12(3)14(4,5)6/h11,13,16H,3,10H2,1-2,4-9H3
InChIKeyNDCYMDZWGXJMBY-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine?
The IUPAC name of 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine (CID 58363543) is 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine.
What is the SMILES notation for 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine?
The canonical SMILES for 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine is C=C(C(NCOC(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine?
The InChIKey is NDCYMDZWGXJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-11(2)17-10-16-13(15(7,8)9)12(3)14(4,5)6/h11,13,16H,3,10H2,1-2,4-9H3.
What are the key properties of 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine?
2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine has a molecular weight of 241.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-4-methylidene-N-(propan-2-yloxymethyl)hexan-3-amine is sourced from PubChem (CID 58363543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).