2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine

C17H27NO — CID 163898762

IUPAC2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine
SMILESCNCCC1=C([C@H](C)CC2=CC=C2OC)CCCC1
InChIInChI=1S/C17H27NO/c1-13(12-15-8-9-17(15)19-3)16-7-5-4-6-14(16)10-11-18-2/h8-9,13,18H,4-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyQHYPEOROYAITAW-CYBMUJFWSA-N
MW261.41 g/mol
LogP3.96
Rot. Bonds7

About 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine

2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine (PubChem CID 163898762) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine
PubChem CID163898762
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine
SMILESCNCCC1=C([C@H](C)CC2=CC=C2OC)CCCC1
InChIInChI=1S/C17H27NO/c1-13(12-15-8-9-17(15)19-3)16-7-5-4-6-14(16)10-11-18-2/h8-9,13,18H,4-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyQHYPEOROYAITAW-CYBMUJFWSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine with MolForge

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Launch Full Analysis

Related Compounds

5-[(6E)-6-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4-dienoxy]nona-6,8-dienyl]-2-methylpiperidine
CID 139459237
(4Z,6E)-6-(cycloheptylmethoxy)-4-ethenylocta-4,6-dien-1-amine
CID 124118231
4-(6-methoxycyclohexa-1,5-dien-1-yl)-N-methylcyclohexan-1-amine
CID 141045829
2-(5-cyclohexa-1,5-dien-1-yloxy-2-bicyclo[4.1.0]hepta-2,4-dienyl)-N-methylethanamine
CID 142152877
ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine
CID 142248605
2-[(5Z,6E)-2-ethyl-5-ethylidene-6-propylideneoxan-2-yl]-N-methylethanamine
CID 142283425
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143300286
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143507278
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 143507279
9-methoxy-6-methyl-2,5,6,7-tetrahydro-1H-benzo[7]annulene;N-methylbutan-1-amine
CID 144347340
(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine
CID 144925486
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144986117

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine?
The IUPAC name of 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine (CID 163898762) is 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine is CNCCC1=C([C@H](C)CC2=CC=C2OC)CCCC1.
What is the InChIKey of 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine?
The InChIKey is QHYPEOROYAITAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(12-15-8-9-17(15)19-3)16-7-5-4-6-14(16)10-11-18-2/h8-9,13,18H,4-7,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine?
2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine has a molecular weight of 261.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine is sourced from PubChem (CID 163898762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).