2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine

C12H17NO — CID 142206565

IUPAC2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
SMILESCCOC1=CC=C(CCNC)C=C=C1
InChIInChI=1S/C12H17NO/c1-3-14-12-6-4-5-11(7-8-12)9-10-13-2/h5-8,13H,3,9-10H2,1-2H3
InChIKeyAQMIJPLBLOTBAR-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.17
Rot. Bonds5

About 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine

2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine (PubChem CID 142206565) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
PubChem CID142206565
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
SMILESCCOC1=CC=C(CCNC)C=C=C1
InChIInChI=1S/C12H17NO/c1-3-14-12-6-4-5-11(7-8-12)9-10-13-2/h5-8,13H,3,9-10H2,1-2H3
InChIKeyAQMIJPLBLOTBAR-UHFFFAOYSA-N
XLogP2.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-[(3E)-6-methylhepta-1,3-dien-3-yl]oxypentan-1-amine
CID 88583271
(3Z,5E)-5-methoxy-N,4-dimethylocta-3,5,7-trien-1-amine
CID 89363688
(4Z,6E)-6-methoxy-N-methylocta-4,6-dien-1-amine
CID 90444789
6-methoxy-N-methylocta-4,6-dien-1-amine
CID 123371000
5,6-dimethoxy-N-methyl-3-methylidenehex-4-en-1-amine
CID 123422902
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200
N-[2-[4-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]ethyl]propan-1-amine
CID 132240269
N-methyl-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypentan-1-amine
CID 134242988
(3Z,5Z)-N,3-dimethyl-2-methylidene-4-propan-2-yloxyhepta-3,5-dien-1-amine
CID 138727843
(2E,3E)-2-ethylidene-4-methoxy-N-methylhexa-3,5-dien-1-amine
CID 142152851
2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
CID 142206940
2-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylethanamine
CID 142207085

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
The IUPAC name of 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine (CID 142206565) is 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine is CCOC1=CC=C(CCNC)C=C=C1.
What is the InChIKey of 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
The InChIKey is AQMIJPLBLOTBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-14-12-6-4-5-11(7-8-12)9-10-13-2/h5-8,13H,3,9-10H2,1-2H3.
What are the key properties of 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine has a molecular weight of 191.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine is sourced from PubChem (CID 142206565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).