1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine

C11H17NO — CID 143401874

IUPAC1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
SMILESCNC(C)C1=CC(OC)=CCC=C1
InChIInChI=1S/C11H17NO/c1-9(12-2)10-6-4-5-7-11(8-10)13-3/h4,6-9,12H,5H2,1-3H3
InChIKeyVOWVNDKBQQEDJN-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds3

About 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine

1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine (PubChem CID 143401874) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
PubChem CID143401874
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
SMILESCNC(C)C1=CC(OC)=CCC=C1
InChIInChI=1S/C11H17NO/c1-9(12-2)10-6-4-5-7-11(8-10)13-3/h4,6-9,12H,5H2,1-3H3
InChIKeyVOWVNDKBQQEDJN-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethoxy)-N-methylcyclohexa-2,4-dien-1-amine
CID 134365782
N-methyl-6-methylidene-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-amine
CID 162592896
N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide
CID 176959325
N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
CID 67926730
(3Z,5E)-5-methoxy-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 88576747
(3Z,5E)-5-methoxy-N,4-dimethylocta-3,5,7-trien-1-amine
CID 89363688
1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89688710
(4Z,6E)-6-methoxy-N-methylocta-4,6-dien-1-amine
CID 90444789
N'-(5-methoxy-2-methylidenehexa-3,5-dienyl)-N-methyl-2-methylidenehex-3-ene-1,6-diamine
CID 90710826
6-Methoxynona-4,6-dien-2-amine
CID 90755052
4-methoxy-N-methylcyclohexa-2,4-dien-1-amine
CID 90855668
6-methoxy-N-methylocta-4,6-dien-1-amine
CID 123371000

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
The IUPAC name of 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine (CID 143401874) is 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine.
What is the SMILES notation for 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
The canonical SMILES for 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine is CNC(C)C1=CC(OC)=CCC=C1.
What is the InChIKey of 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
The InChIKey is VOWVNDKBQQEDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(12-2)10-6-4-5-7-11(8-10)13-3/h4,6-9,12H,5H2,1-3H3.
What are the key properties of 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine has a molecular weight of 179.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine is sourced from PubChem (CID 143401874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).