N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine

C13H27NO — CID 57266743

IUPACN-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine
SMILESC=COCCNCCC(C)CC(C)(C)C
InChIInChI=1S/C13H27NO/c1-6-15-10-9-14-8-7-12(2)11-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3
InChIKeyJZBRIWIUZQBVQE-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.20
Rot. Bonds8

About N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine

N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine (PubChem CID 57266743) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound NameN-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine
PubChem CID57266743
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC NameN-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine
SMILESC=COCCNCCC(C)CC(C)(C)C
InChIInChI=1S/C13H27NO/c1-6-15-10-9-14-8-7-12(2)11-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3
InChIKeyJZBRIWIUZQBVQE-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine?
The IUPAC name of N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine (CID 57266743) is N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine is C=COCCNCCC(C)CC(C)(C)C.
What is the InChIKey of N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine?
The InChIKey is JZBRIWIUZQBVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-6-15-10-9-14-8-7-12(2)11-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3.
What are the key properties of N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine?
N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenoxyethyl)-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 57266743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).