3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine

C12H21NO2 — CID 141085642

IUPAC3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCOC1=C(OCCCN(C)C)CCC=C1
InChIInChI=1S/C12H21NO2/c1-13(2)9-6-10-15-12-8-5-4-7-11(12)14-3/h4,7H,5-6,8-10H2,1-3H3
InChIKeyXFXNPPXOHSKFCO-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.16
Rot. Bonds6

About 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine

3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine (PubChem CID 141085642) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine
PubChem CID141085642
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCOC1=C(OCCCN(C)C)CCC=C1
InChIInChI=1S/C12H21NO2/c1-13(2)9-6-10-15-12-8-5-4-7-11(12)14-3/h4,7H,5-6,8-10H2,1-3H3
InChIKeyXFXNPPXOHSKFCO-UHFFFAOYSA-N
XLogP2.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylpropan-1-amine
CID 173195907
3-cyclohexa-1,5-dien-1-yloxy-N,N-dimethylpropan-1-amine
CID 18470682
2-cyclohexa-1,5-dien-1-yloxy-N,N-diethylethanamine
CID 20156375
2-cyclohexa-1,5-dien-1-yloxy-N,N-dimethylethanamine
CID 22619772
3-cyclohexa-2,4-dien-1-yloxy-N,N,2-trimethylpropan-1-amine
CID 68312152
10-Methoxy-5-methyl-2,3,4,6,9,10-hexahydro-1,5-benzoxazocine
CID 70823939
N,N-dimethyl-3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropan-1-amine
CID 89122683
(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine
CID 122649699
3-[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]-N,N-dimethylpropan-1-amine
CID 141975425
2-cyclohexa-1,5-dien-1-yloxy-N-ethyl-N-methylethanamine
CID 142036077
1-(3-Cyclohexa-1,5-dien-1-yloxypropyl)pyrrolidine
CID 142138065
N,N-dimethyl-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropan-1-amine
CID 142169632

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine (CID 141085642) is 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine is COC1=C(OCCCN(C)C)CCC=C1.
What is the InChIKey of 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The InChIKey is XFXNPPXOHSKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-13(2)9-6-10-15-12-8-5-4-7-11(12)14-3/h4,7H,5-6,8-10H2,1-3H3.
What are the key properties of 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine?
3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine has a molecular weight of 211.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycyclohexa-1,3-dien-1-yl)oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 141085642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).