2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine

C10H17NO — CID 141347753

IUPAC2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine
SMILESCC1=CCC(COCCN)=CC1
InChIInChI=1S/C10H17NO/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2,5H,3-4,6-8,11H2,1H3
InChIKeyKHCHIGRDZPLYGK-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.63
Rot. Bonds4

About 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine

2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine (PubChem CID 141347753) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine.

Molecular Properties

Compound Name2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine
PubChem CID141347753
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine
SMILESCC1=CCC(COCCN)=CC1
InChIInChI=1S/C10H17NO/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2,5H,3-4,6-8,11H2,1H3
InChIKeyKHCHIGRDZPLYGK-UHFFFAOYSA-N
XLogP1.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-amino-5,6-dihydropyran
CID 129811699
[(5R)-5-ethyl-3-methyl-2,5-dihydrofuran-2-yl]methanamine
CID 59859713
2-(Cyclopenta-1,3-dien-1-ylmethoxy)ethanamine
CID 68017375
2-(4-Methylpent-3-en-2-yloxy)ethanamine
CID 87594390
2-(Cyclohexa-1,5-dien-1-ylmethoxy)ethanamine
CID 143110185
3-(3,7-Dimethylocta-2,6-dienoxy)propan-1-amine
CID 154376410
2-(4-Methylpent-3-en-2-yloxy)ethanamine;hydrochloride
CID 173116248
2-[(E)-2,4,4-trimethylpent-2-enoxy]ethanamine
CID 173477340
(3Z)-3-(oxan-3-ylidene)propan-1-amine
CID 64174368
(E)-4-(methoxymethyl)hex-3-en-1-amine
CID 64395994
3-(Oxan-3-ylidene)propan-1-amine
CID 77021859
4-(Methoxymethyl)hex-3-en-1-amine
CID 77037489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine?
The IUPAC name of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine (CID 141347753) is 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine.
What is the SMILES notation for 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine?
The canonical SMILES for 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine is CC1=CCC(COCCN)=CC1.
What is the InChIKey of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine?
The InChIKey is KHCHIGRDZPLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2,5H,3-4,6-8,11H2,1H3.
What are the key properties of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine?
2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine has a molecular weight of 167.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethanamine is sourced from PubChem (CID 141347753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).