N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine

C15H27NO3 — CID 142463134

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine
SMILESCCOCCOCCOCCNCC1=CCCC=C1
InChIInChI=1S/C15H27NO3/c1-2-17-10-11-19-13-12-18-9-8-16-14-15-6-4-3-5-7-15/h4,6-7,16H,2-3,5,8-14H2,1H3
InChIKeyVLFCMRUAEKEDEZ-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.92
Rot. Bonds12

About N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine

N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine (PubChem CID 142463134) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine
PubChem CID142463134
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine
SMILESCCOCCOCCOCCNCC1=CCCC=C1
InChIInChI=1S/C15H27NO3/c1-2-17-10-11-19-13-12-18-9-8-16-14-15-6-4-3-5-7-15/h4,6-7,16H,2-3,5,8-14H2,1H3
InChIKeyVLFCMRUAEKEDEZ-UHFFFAOYSA-N
XLogP1.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine (CID 142463134) is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine is CCOCCOCCOCCNCC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine?
The InChIKey is VLFCMRUAEKEDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-17-10-11-19-13-12-18-9-8-16-14-15-6-4-3-5-7-15/h4,6-7,16H,2-3,5,8-14H2,1H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine has a molecular weight of 269.38 g/mol, XLogP of 1.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-[2-(2-ethoxyethoxy)ethoxy]ethanamine is sourced from PubChem (CID 142463134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).