N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine

C14H27NO — CID 123853951

IUPACN-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine
SMILESC#CC(CCNCC)CC(C)(CCC)OC
InChIInChI=1S/C14H27NO/c1-6-10-14(4,16-5)12-13(7-2)9-11-15-8-3/h2,13,15H,6,8-12H2,1,3-5H3
InChIKeyABQKEYFCYHJHEO-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.83
Rot. Bonds9

About N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine

N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine (PubChem CID 123853951) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine
PubChem CID123853951
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC NameN-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine
SMILESC#CC(CCNCC)CC(C)(CCC)OC
InChIInChI=1S/C14H27NO/c1-6-10-14(4,16-5)12-13(7-2)9-11-15-8-3/h2,13,15H,6,8-12H2,1,3-5H3
InChIKeyABQKEYFCYHJHEO-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine?
The IUPAC name of N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine (CID 123853951) is N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine.
What is the SMILES notation for N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine?
The canonical SMILES for N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine is C#CC(CCNCC)CC(C)(CCC)OC.
What is the InChIKey of N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine?
The InChIKey is ABQKEYFCYHJHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-6-10-14(4,16-5)12-13(7-2)9-11-15-8-3/h2,13,15H,6,8-12H2,1,3-5H3.
What are the key properties of N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine?
N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-ethynyl-5-methoxy-5-methyloctan-1-amine is sourced from PubChem (CID 123853951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).