ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine

C13H21NO — CID 142207298

IUPACethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
SMILESCC.CNCCC1=CC=C(OC)C=C=C1
InChIInChI=1S/C11H15NO.C2H6/c1-12-9-8-10-4-3-5-11(13-2)7-6-10;1-2/h4-7,12H,8-9H2,1-2H3;1-2H3
InChIKeyHQMCWOJLEMKVRF-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.80
Rot. Bonds4

About ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine

ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine (PubChem CID 142207298) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Nameethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
PubChem CID142207298
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
SMILESCC.CNCCC1=CC=C(OC)C=C=C1
InChIInChI=1S/C11H15NO.C2H6/c1-12-9-8-10-4-3-5-11(13-2)7-6-10;1-2/h4-7,12H,8-9H2,1-2H3;1-2H3
InChIKeyHQMCWOJLEMKVRF-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5E)-5-methoxy-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 88576747
1-(3-methoxycyclohexa-2,4-dien-1-yl)-N-methylmethanamine
CID 88997268
(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
5-Methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
CID 90796927
2-(3-Methoxycyclohepta-1,3,6-trien-1-yl)ethanamine
CID 90818419
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-[2-[4-(methoxymethyl)cyclohepta-1,3,6-trien-1-yl]ethyl]propan-1-amine
CID 132240269
but-1-ene;ethane;1-(4-methoxycyclohexa-2,4-dien-1-yl)-N-methylmethanamine
CID 141949628
(3Z,5Z)-4-methoxy-3-methylocta-3,5,7-trien-1-amine
CID 141975532
1-(3-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 142147408

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
The IUPAC name of ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine (CID 142207298) is ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine.
What is the SMILES notation for ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
The canonical SMILES for ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine is CC.CNCCC1=CC=C(OC)C=C=C1.
What is the InChIKey of ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
The InChIKey is HQMCWOJLEMKVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-12-9-8-10-4-3-5-11(13-2)7-6-10;1-2/h4-7,12H,8-9H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine?
ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine has a molecular weight of 207.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine is sourced from PubChem (CID 142207298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).