2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine

C18H29NO — CID 143226911

IUPAC2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine
SMILESCOC1=CCC=C(CC[C@H]2CCCC[C@H]2CCN)C=C1
InChIInChI=1S/C18H29NO/c1-20-18-8-4-5-15(10-12-18)9-11-16-6-2-3-7-17(16)13-14-19/h5,8,10,12,16-17H,2-4,6-7,9,11,13-14,19H2,1H3/t16-,17+/m1/s1
InChIKeyIVSBKCMUZBOZMI-SJORKVTESA-N
MW275.44 g/mol
LogP4.34
Rot. Bonds6

About 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine

2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine (PubChem CID 143226911) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine.

Molecular Properties

Compound Name2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine
PubChem CID143226911
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine
SMILESCOC1=CCC=C(CC[C@H]2CCCC[C@H]2CCN)C=C1
InChIInChI=1S/C18H29NO/c1-20-18-8-4-5-15(10-12-18)9-11-16-6-2-3-7-17(16)13-14-19/h5,8,10,12,16-17H,2-4,6-7,9,11,13-14,19H2,1H3/t16-,17+/m1/s1
InChIKeyIVSBKCMUZBOZMI-SJORKVTESA-N
XLogP4.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine?
The IUPAC name of 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine (CID 143226911) is 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine.
What is the SMILES notation for 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine?
The canonical SMILES for 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine is COC1=CCC=C(CC[C@H]2CCCC[C@H]2CCN)C=C1.
What is the InChIKey of 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine?
The InChIKey is IVSBKCMUZBOZMI-SJORKVTESA-N. The full InChI is InChI=1S/C18H29NO/c1-20-18-8-4-5-15(10-12-18)9-11-16-6-2-3-7-17(16)13-14-19/h5,8,10,12,16-17H,2-4,6-7,9,11,13-14,19H2,1H3/t16-,17+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine?
2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine has a molecular weight of 275.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[2-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]cyclohexyl]ethanamine is sourced from PubChem (CID 143226911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).