N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine

C11H17NO — CID 166724823

IUPACN-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCCN(C)C1=CCC=C(OC)C=C1
InChIInChI=1S/C11H17NO/c1-4-12(2)10-6-5-7-11(13-3)9-8-10/h6-9H,4-5H2,1-3H3
InChIKeyJZROTOYHMIGSHB-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.31
Rot. Bonds3

About N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine

N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 166724823) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID166724823
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCCN(C)C1=CCC=C(OC)C=C1
InChIInChI=1S/C11H17NO/c1-4-12(2)10-6-5-7-11(13-3)9-8-10/h6-9H,4-5H2,1-3H3
InChIKeyJZROTOYHMIGSHB-UHFFFAOYSA-N
XLogP2.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Dimethyl-4,6-bis(diethylamino)pyran
CID 129742101
(2E,4Z)-N-ethyl-4-methoxy-N,6,7-trimethylocta-2,4,6-trien-1-amine
CID 54571566
3-methoxy-N,N-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
CID 89569363
(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine
CID 122649699
4-methoxy-N-methyl-N-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 123784215
6-methoxy-N-prop-1-en-2-yl-N-propylcyclohexa-1,5-dien-1-amine
CID 130420897
(3Z)-N,N-diethyl-2-methoxyhexa-3,5-dien-2-amine
CID 135234078
(Z)-N-[(2Z)-3-methoxypenta-2,4-dien-2-yl]-N-methylhex-3-en-1-amine
CID 138465845
4,6-dimethoxy-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
CID 138510953
(3Z,5E)-5-methoxy-N,N-dimethylocta-1,3,5-trien-2-amine
CID 138633519
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)-4-methylpiperazine
CID 141952227
3-methoxy-N,N,4-trimethylcyclohepta-1,3,5-trien-1-amine
CID 141975984

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine (CID 166724823) is N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine is CCN(C)C1=CCC=C(OC)C=C1.
What is the InChIKey of N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is JZROTOYHMIGSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-12(2)10-6-5-7-11(13-3)9-8-10/h6-9H,4-5H2,1-3H3.
What are the key properties of N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 179.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 166724823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).