ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine

C12H21NO — CID 142253242

IUPACethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine
SMILESCC.CNCC1=CCC=C(OC)C=C1
InChIInChI=1S/C10H15NO.C2H6/c1-11-8-9-4-3-5-10(12-2)7-6-9;1-2/h4-7,11H,3,8H2,1-2H3;1-2H3
InChIKeyLUESTTOFZWUXIH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.65
Rot. Bonds3

About ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine

ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine (PubChem CID 142253242) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Nameethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine
PubChem CID142253242
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nameethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine
SMILESCC.CNCC1=CCC=C(OC)C=C1
InChIInChI=1S/C10H15NO.C2H6/c1-11-8-9-4-3-5-10(12-2)7-6-9;1-2/h4-7,11H,3,8H2,1-2H3;1-2H3
InChIKeyLUESTTOFZWUXIH-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z)-N-methyl-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
CID 143043496
N-methyl-1-[5-(trifluoromethoxy)cyclohepta-1,4,6-trien-1-yl]methanamine
CID 142837118
(2E,4Z)-N-ethyl-4-methoxy-N,6,7-trimethylocta-2,4,6-trien-1-amine
CID 54571566
(Z,2E)-5-methoxy-2-(2-methoxypropylidene)-N-methylhex-3-en-1-amine
CID 88274869
(3Z,5E)-5-methoxy-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 88576747
(Z,2E)-2-ethylidene-5-methoxy-N-methylhex-3-en-1-amine
CID 89090915
(3Z,5E)-5-methoxy-N,4-dimethylocta-3,5,7-trien-1-amine
CID 89363688
N-[(7,7-dimethylchromen-3-yl)methyl]prop-2-en-1-amine
CID 89651380
(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
N-methyl-1-(2H-pyran-4-yl)methanamine
CID 91312473
6-methoxy-N-methylocta-4,6-dien-1-amine
CID 123371000

Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine?
The IUPAC name of ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine (CID 142253242) is ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine.
What is the SMILES notation for ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine?
The canonical SMILES for ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine is CC.CNCC1=CCC=C(OC)C=C1.
What is the InChIKey of ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine?
The InChIKey is LUESTTOFZWUXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-11-8-9-4-3-5-10(12-2)7-6-9;1-2/h4-7,11H,3,8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine?
ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine has a molecular weight of 195.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylmethanamine is sourced from PubChem (CID 142253242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).