N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine

C10H17NO — CID 89311458

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCC1=CC=CCC1
InChIInChI=1S/C10H17NO/c1-12-8-7-11-9-10-5-3-2-4-6-10/h2-3,5,11H,4,6-9H2,1H3
InChIKeyQQLBKWRZZSGDBE-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.50
Rot. Bonds5

About N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine

N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine (PubChem CID 89311458) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
PubChem CID89311458
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCC1=CC=CCC1
InChIInChI=1S/C10H17NO/c1-12-8-7-11-9-10-5-3-2-4-6-10/h2-3,5,11H,4,6-9H2,1H3
InChIKeyQQLBKWRZZSGDBE-UHFFFAOYSA-N
XLogP1.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1,3-dien-1-ylmethyl)-2-methoxyethanamine?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine (CID 89311458) is N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine is COCCNCC1=CC=CCC1.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine?
The InChIKey is QQLBKWRZZSGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-12-8-7-11-9-10-5-3-2-4-6-10/h2-3,5,11H,4,6-9H2,1H3.
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine?
N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine has a molecular weight of 167.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine is sourced from PubChem (CID 89311458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).